PC-Compounds ::= {
{
id {
id cid 70680596
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149
},
element {
p,
p,
p,
p,
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
12,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
20,
20,
21,
22,
22,
23,
24,
26,
30,
33,
35,
36,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
51,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
60,
60,
60,
61,
61,
62,
62,
63,
63,
64,
65,
66,
66,
66,
67,
67,
68,
68,
69,
70,
70,
71,
71,
72,
72,
72,
73,
73,
74,
74,
75,
76,
76,
77,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
93,
94,
96,
97
},
aid2 {
10,
13,
23,
25,
12,
16,
24,
27,
11,
19,
26,
28,
21,
29,
30,
31,
29,
32,
33,
34,
32,
35,
36,
37,
59,
64,
62,
65,
68,
69,
58,
60,
66,
71,
61,
122,
72,
75,
70,
63,
123,
67,
124,
77,
73,
128,
76,
74,
129,
131,
132,
133,
144,
147,
148,
149,
64,
78,
80,
65,
79,
81,
69,
82,
83,
75,
87,
88,
80,
84,
81,
85,
83,
86,
78,
93,
79,
94,
82,
96,
88,
89,
87,
97,
90,
93,
91,
94,
92,
96,
90,
137,
138,
91,
139,
140,
92,
142,
143,
95,
97,
95,
145,
146,
59,
61,
98,
70,
99,
62,
63,
100,
64,
101,
71,
102,
65,
103,
104,
105,
67,
68,
106,
69,
107,
76,
108,
109,
110,
111,
112,
113,
73,
77,
114,
74,
115,
75,
116,
117,
118,
119,
120,
121,
84,
85,
125,
126,
86,
127,
90,
91,
92,
89,
130,
95,
134,
135,
136,
141
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 58,
above 10,
top 61,
bottom 59,
below 98,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 7,
top 58,
bottom 70,
below 99,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 11,
top 63,
bottom 62,
below 100,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 14,
top 64,
bottom 58,
below 101,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 8,
top 60,
bottom 71,
below 102,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 17,
top 65,
bottom 60,
below 103,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 7,
top 38,
bottom 61,
below 104,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 8,
top 39,
bottom 63,
below 105,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 12,
top 67,
bottom 68,
below 106,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 18,
top 69,
bottom 66,
below 107,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 9,
top 66,
bottom 76,
below 108,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 9,
top 40,
bottom 67,
below 109,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 15,
top 73,
bottom 77,
below 114,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 73,
above 20,
top 74,
bottom 72,
below 115,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 22,
top 75,
bottom 73,
below 116,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 75,
above 15,
top 41,
bottom 74,
below 117,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149
},
conformers {
{
x {
{ 144623, 10, -4 },
{ 146507, 10, -4 },
{ 107564, 10, -4 },
{ 177711, 10, -4 },
{ 19494, 10, -3 },
{ 205096, 10, -4 },
{ 166785, 10, -4 },
{ 140881, 10, -4 },
{ 152365, 10, -4 },
{ 145651, 10, -4 },
{ 115644, 10, -4 },
{ 139803, 10, -4 },
{ 143595, 10, -4 },
{ 164511, 10, -4 },
{ 72746, 10, -4 },
{ 153211, 10, -4 },
{ 120204, 10, -4 },
{ 126985, 10, -4 },
{ 99484, 10, -4 },
{ 9038, 10, -3 },
{ 169611, 10, -4 },
{ 697, 10, -2 },
{ 134676, 10, -4 },
{ 139087, 10, -4 },
{ 15457, 10, -3 },
{ 101673, 10, -4 },
{ 153927, 10, -4 },
{ 113456, 10, -4 },
{ 185811, 10, -4 },
{ 183575, 10, -4 },
{ 171847, 10, -4 },
{ 204068, 10, -4 },
{ 199023, 10, -4 },
{ 190856, 10, -4 },
{ 206124, 10, -4 },
{ 215043, 10, -4 },
{ 195149, 10, -4 },
{ 180653, 10, -4 },
{ 141845, 10, -4 },
{ 139742, 10, -4 },
{ 56882, 10, -4 },
{ 196654, 10, -4 },
{ 153843, 10, -4 },
{ 139742, 10, -4 },
{ 180669, 10, -4 },
{ 12831, 10, -3 },
{ 12162, 10, -3 },
{ 41575, 10, -4 },
{ 53139, 10, -4 },
{ 196516, 10, -4 },
{ 133719, 10, -4 },
{ 112959, 10, -4 },
{ 210493, 10, -4 },
{ 150673, 10, -4 },
{ 12162, 10, -3 },
{ 36197, 10, -4 },
{ 24608, 10, -4 },
{ 154779, 10, -4 },
{ 156842, 10, -4 },
{ 124787, 10, -4 },
{ 163448, 10, -4 },
{ 133438, 10, -4 },
{ 126883, 10, -4 },
{ 170868, 10, -4 },
{ 13683, 10, -3 },
{ 142877, 10, -4 },
{ 136985, 10, -4 },
{ 152382, 10, -4 },
{ 142849, 10, -4 },
{ 150138, 10, -4 },
{ 134467, 10, -4 },
{ 82262, 10, -4 },
{ 82279, 10, -4 },
{ 72774, 10, -4 },
{ 66882, 10, -4 },
{ 160482, 10, -4 },
{ 90342, 10, -4 },
{ 184704, 10, -4 },
{ 137809, 10, -4 },
{ 188023, 10, -4 },
{ 151734, 10, -4 },
{ 13028, 10, -3 },
{ 145578, 10, -4 },
{ 194646, 10, -4 },
{ 145264, 10, -4 },
{ 13028, 10, -3 },
{ 5106, 10, -3 },
{ 51032, 10, -4 },
{ 4155, 10, -3 },
{ 200552, 10, -4 },
{ 143219, 10, -4 },
{ 12162, 10, -3 },
{ 186575, 10, -4 },
{ 126264, 10, -4 },
{ 34118, 10, -4 },
{ 112959, 10, -4 },
{ 45708, 10, -4 },
{ 154466, 10, -4 },
{ 159054, 10, -4 },
{ 124452, 10, -4 },
{ 16924, 10, -3 },
{ 139223, 10, -4 },
{ 120891, 10, -4 },
{ 174762, 10, -4 },
{ 133462, 10, -4 },
{ 147268, 10, -4 },
{ 13418, 10, -3 },
{ 157901, 10, -4 },
{ 147225, 10, -4 },
{ 146329, 10, -4 },
{ 144658, 10, -4 },
{ 128282, 10, -4 },
{ 132956, 10, -4 },
{ 81282, 10, -4 },
{ 8132, 10, -3 },
{ 66652, 10, -4 },
{ 64077, 10, -4 },
{ 163958, 10, -4 },
{ 15603, 10, -3 },
{ 85875, 10, -4 },
{ 938, 10, -2 },
{ 159501, 10, -4 },
{ 114138, 10, -4 },
{ 123894, 10, -4 },
{ 187354, 10, -4 },
{ 155867, 10, -4 },
{ 151778, 10, -4 },
{ 89742, 10, -4 },
{ 73857, 10, -4 },
{ 52948, 10, -4 },
{ 132144, 10, -4 },
{ 133187, 10, -4 },
{ 104185, 10, -4 },
{ 184072, 10, -4 },
{ 120375, 10, -4 },
{ 10759, 10, -3 },
{ 214155, 10, -4 },
{ 212995, 10, -4 },
{ 149405, 10, -4 },
{ 156563, 10, -4 },
{ 46997, 10, -4 },
{ 11625, 10, -3 },
{ 126989, 10, -4 },
{ 181043, 10, -4 },
{ 2, 10, 0 },
{ 23318, 10, -4 },
{ 20519, 10, -3 },
{ 211784, 10, -4 },
{ 217575, 10, -4 }
},
y {
{ 17608, 10, -4 },
{ -30563, 10, -4 },
{ 48441, 10, -4 },
{ -42961, 10, -4 },
{ -4118, 10, -3 },
{ -5521, 10, -3 },
{ -727, 10, -3 },
{ 48264, 10, -4 },
{ -60605, 10, -4 },
{ 7661, 10, -4 },
{ 42549, 10, -4 },
{ -37983, 10, -4 },
{ 27555, 10, -4 },
{ 18506, 10, -4 },
{ 53099, 10, -4 },
{ -23143, 10, -4 },
{ 63821, 10, -4 },
{ -55561, 10, -4 },
{ 54332, 10, -4 },
{ 72037, 10, -4 },
{ -48824, 10, -4 },
{ 78795, 10, -4 },
{ 1658, 10, -3 },
{ -23859, 10, -4 },
{ 18636, 10, -4 },
{ 40361, 10, -4 },
{ -37267, 10, -4 },
{ 56521, 10, -4 },
{ -37097, 10, -4 },
{ -51061, 10, -4 },
{ -3486, 10, -3 },
{ -45263, 10, -4 },
{ -32052, 10, -4 },
{ -50308, 10, -4 },
{ -65157, 10, -4 },
{ -54182, 10, -4 },
{ -56238, 10, -4 },
{ 3921, 10, -4 },
{ 66058, 10, -4 },
{ -73184, 10, -4 },
{ 61217, 10, -4 },
{ 2183, 10, -4 },
{ 76786, 10, -4 },
{ -89279, 10, -4 },
{ 22148, 10, -4 },
{ 78266, 10, -4 },
{ -71231, 10, -4 },
{ 56243, 10, -4 },
{ 79056, 10, -4 },
{ 29138, 10, -4 },
{ 9472, 10, -3 },
{ -86231, 10, -4 },
{ 18909, 10, -4 },
{ 98262, 10, -4 },
{ -101231, 10, -4 },
{ 82657, 10, -4 },
{ 69785, 10, -4 },
{ 3578, 10, -4 },
{ -6207, 10, -4 },
{ 466, 10, -2 },
{ 8563, 10, -4 },
{ 41585, 10, -4 },
{ 56378, 10, -4 },
{ 1859, 10, -4 },
{ 57406, 10, -4 },
{ -47498, 10, -4 },
{ -55578, 10, -4 },
{ -50605, 10, -4 },
{ -63679, 10, -4 },
{ -13627, 10, -4 },
{ 31638, 10, -4 },
{ 56173, 10, -4 },
{ 66173, 10, -4 },
{ 69279, 10, -4 },
{ 61199, 10, -4 },
{ -44741, 10, -4 },
{ 50281, 10, -4 },
{ 12999, 10, -4 },
{ 75143, 10, -4 },
{ -275, 10, -3 },
{ 67071, 10, -4 },
{ -76231, 10, -4 },
{ -81231, 10, -4 },
{ 11919, 10, -4 },
{ 81808, 10, -4 },
{ -86231, 10, -4 },
{ 69274, 10, -4 },
{ 53179, 10, -4 },
{ 66184, 10, -4 },
{ 19989, 10, -4 },
{ 91597, 10, -4 },
{ -91231, 10, -4 },
{ 30218, 10, -4 },
{ 88054, 10, -4 },
{ 72875, 10, -4 },
{ -76231, 10, -4 },
{ 85747, 10, -4 },
{ 977, 10, -3 },
{ -11999, 10, -4 },
{ 40409, 10, -4 },
{ 10775, 10, -4 },
{ 39353, 10, -4 },
{ 54784, 10, -4 },
{ -2966, 10, -4 },
{ 62612, 10, -4 },
{ -43122, 10, -4 },
{ -50049, 10, -4 },
{ -53429, 10, -4 },
{ -6807, 10, -3 },
{ -8735, 10, -4 },
{ -16528, 10, -4 },
{ 32082, 10, -4 },
{ 25625, 10, -4 },
{ 50051, 10, -4 },
{ 72298, 10, -4 },
{ 7026, 10, -3 },
{ 66728, 10, -4 },
{ -39607, 10, -4 },
{ -40427, 10, -4 },
{ 45982, 10, -4 },
{ 45135, 10, -4 },
{ 22159, 10, -4 },
{ 62543, 10, -4 },
{ -50186, 10, -4 },
{ -8914, 10, -4 },
{ 62449, 10, -4 },
{ -81231, 10, -4 },
{ 78204, 10, -4 },
{ 83395, 10, -4 },
{ 47283, 10, -4 },
{ 1092, 10, -3 },
{ -25764, 10, -4 },
{ 34692, 10, -4 },
{ 35891, 10, -4 },
{ 89991, 10, -4 },
{ -73131, 10, -4 },
{ 23912, 10, -4 },
{ 13237, 10, -4 },
{ 104331, 10, -4 },
{ 96326, 10, -4 },
{ 91811, 10, -4 },
{ -104331, 10, -4 },
{ -104331, 10, -4 },
{ -5672, 10, -3 },
{ 73934, 10, -4 },
{ 6372, 10, -3 },
{ -31414, 10, -4 },
{ -67689, 10, -4 },
{ -48522, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
51,
52,
52,
56,
56,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
72,
73,
74,
75,
78,
79,
82,
84,
85,
86,
87,
89
},
aid2 {
78,
80,
79,
81,
82,
83,
87,
88,
80,
84,
81,
85,
83,
86,
78,
93,
79,
94,
82,
96,
88,
89,
87,
97,
90,
93,
91,
94,
92,
96,
95,
97,
10,
70,
11,
14,
71,
17,
38,
39,
12,
18,
76,
40,
77,
20,
22,
41,
84,
85,
86,
90,
91,
92,
89,
95
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 306, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 47
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 16
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 26
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07FFE03800000000000000000000000000162C58B122C58
B160000000005801FE00001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110
A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-
(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-
5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosp
horyl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydr
oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofu
ran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-
(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-
5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4
-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy
-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]
phosphono hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[[(2R,3S,4R,5R)-5-(6-aminopuri
n-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-
yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphory
l]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]
methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-
(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-
5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4
-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy
-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
phosphono hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-
(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-
5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl
]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-
2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-p
hosphoryl] phosphono hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[[(2R,3S,4R,5R)-5-adenin-9-yl-3-[[(2R,3S,4R,5R)-5-adenin-9
-yl-3-[[(2R,3S,4R,5R)-5-adenin-9-yl-3-[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydr
oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofu
ran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy
-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phospho
ryl] phosphono hydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C40H52N20O31P6/c41-29-17-33(49-5-45-29)57(9-53-17
)37-22(62)21(61)13(83-37)1-79-93(69,70)87-26-14(84-38(23(26)63)58-10-54-18-30(
42)46-6-50-34(18)58)2-80-94(71,72)88-27-15(85-39(24(27)64)59-11-55-19-31(43)47
-7-51-35(19)59)3-81-95(73,74)89-28-16(4-82-96(75,76)91-97(77,78)90-92(66,67)68
)86-40(25(28)65)60-12-56-20-32(44)48-8-52-36(20)60/h5-16,21-28,37-40,61-65H,1-
4H2,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,41,45,49)(H2,42,46,50)(H2
,43,47,51)(H2,44,48,52)(H2,66,67,68)/t13-,14-,15-,16-,21-,22-,23-,24-,25-,26-,
27-,28-,37-,38-,39-,40-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GKWOWVCABUSLER-HKIDEBSPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -134, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1494.1533069"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C40H52N20O31P6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1494.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OC4C(OC(C4O)N5C
=NC6=C(N=CN=C65)N)COP(=O)(O)OC7C(OC(C7O)N8C=NC9=C(N=CN=C98)N)COP(=O)(O)OC1C(OC
(C1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)
(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC6=C(N=CN=C65)N)COP(=O)(O)O[C@@H]7[C@H](
O[C@H]([C@@H]7O)N8C=NC9=C(N=CN=C98)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N
1C=NC2=C(N=CN=C21)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 744, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1494.1533069"
}
},
count {
heavy-atom 97,
atom-chiral 16,
atom-chiral-def 16,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}