PC-Compounds ::= {
{
id {
id cid 70696758
},
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
},
element {
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,
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,
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,
6,
6,
7,
7,
8,
9,
10,
11,
11,
12,
12,
13,
14,
14,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
22,
24,
27,
28,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
52,
52,
52,
53,
53,
54,
54,
55,
56,
56,
57,
58,
58,
58,
59,
59,
60,
61,
61,
62,
62,
63,
63,
64,
64,
64,
65,
65,
66,
66,
67,
68,
68,
69,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
82,
86,
87,
89,
90
},
aid2 {
8,
13,
21,
23,
10,
15,
22,
25,
9,
17,
24,
26,
27,
28,
29,
82,
53,
55,
56,
57,
60,
61,
50,
52,
58,
64,
67,
51,
115,
63,
54,
116,
62,
59,
118,
69,
65,
121,
66,
122,
68,
82,
124,
125,
128,
141,
142,
55,
70,
72,
57,
71,
73,
60,
74,
75,
67,
79,
80,
72,
76,
73,
77,
75,
78,
70,
86,
71,
87,
74,
89,
80,
81,
79,
90,
83,
86,
84,
87,
85,
89,
83,
132,
133,
84,
134,
135,
85,
137,
138,
88,
90,
88,
139,
140,
51,
55,
91,
53,
92,
54,
57,
93,
62,
94,
56,
95,
96,
63,
97,
98,
59,
60,
99,
61,
100,
101,
68,
102,
103,
104,
105,
106,
65,
69,
107,
66,
108,
67,
109,
110,
111,
112,
113,
114,
76,
77,
117,
119,
78,
120,
83,
84,
85,
81,
123,
88,
126,
127,
129,
130,
131,
136
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
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,
single,
single
}
},
stereo {
tetrahedral {
center 50,
above 8,
top 55,
bottom 51,
below 91,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 12,
top 50,
bottom 53,
below 92,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 9,
top 57,
bottom 54,
below 93,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 5,
top 51,
bottom 62,
below 94,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 14,
top 52,
bottom 56,
below 95,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 5,
top 30,
bottom 50,
below 96,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 6,
top 54,
bottom 63,
below 97,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 6,
top 31,
bottom 52,
below 98,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 10,
top 60,
bottom 59,
below 99,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 16,
top 58,
bottom 61,
below 100,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 7,
top 32,
bottom 58,
below 101,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 7,
top 59,
bottom 68,
below 102,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 11,
top 65,
bottom 69,
below 107,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 18,
top 66,
bottom 64,
below 108,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 19,
top 67,
bottom 65,
below 109,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 11,
top 33,
bottom 66,
below 110,
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
},
conformers {
{
x {
{ 90748, 10, -4 },
{ 146459, 10, -4 },
{ 77646, 10, -4 },
{ 205663, 10, -4 },
{ 121112, 10, -4 },
{ 60834, 10, -4 },
{ 179776, 10, -4 },
{ 95733, 10, -4 },
{ 68503, 10, -4 },
{ 154559, 10, -4 },
{ 105645, 10, -4 },
{ 108551, 10, -4 },
{ 85763, 10, -4 },
{ 84646, 10, -4 },
{ 138358, 10, -4 },
{ 159045, 10, -4 },
{ 86788, 10, -4 },
{ 92411, 10, -4 },
{ 114051, 10, -4 },
{ 190678, 10, -4 },
{ 82079, 10, -4 },
{ 152323, 10, -4 },
{ 99416, 10, -4 },
{ 73594, 10, -4 },
{ 140595, 10, -4 },
{ 81698, 10, -4 },
{ 215663, 10, -4 },
{ 205646, 10, -4 },
{ 20568, 10, -3 },
{ 10849, 10, -3 },
{ 49644, 10, -4 },
{ 173419, 10, -4 },
{ 122866, 10, -4 },
{ 10849, 10, -3 },
{ 33637, 10, -4 },
{ 170073, 10, -4 },
{ 90367, 10, -4 },
{ 5348, 10, -3 },
{ 191551, 10, -4 },
{ 136776, 10, -4 },
{ 130294, 10, -4 },
{ 81707, 10, -4 },
{ 39467, 10, -4 },
{ 196904, 10, -4 },
{ 90367, 10, -4 },
{ 23644, 10, -4 },
{ 185314, 10, -4 },
{ 147614, 10, -4 },
{ 156222, 10, -4 },
{ 105733, 10, -4 },
{ 111624, 10, -4 },
{ 67441, 10, -4 },
{ 12113, 10, -3 },
{ 74861, 10, -4 },
{ 111596, 10, -4 },
{ 70778, 10, -4 },
{ 58772, 10, -4 },
{ 163687, 10, -4 },
{ 16575, 10, -3 },
{ 172356, 10, -4 },
{ 175693, 10, -4 },
{ 12923, 10, -3 },
{ 75763, 10, -4 },
{ 96993, 10, -4 },
{ 99089, 10, -4 },
{ 109036, 10, -4 },
{ 113088, 10, -4 },
{ 180678, 10, -4 },
{ 87851, 10, -4 },
{ 99028, 10, -4 },
{ 47602, 10, -4 },
{ 114326, 10, -4 },
{ 4103, 10, -3 },
{ 182041, 10, -4 },
{ 166037, 10, -4 },
{ 99028, 10, -4 },
{ 37657, 10, -4 },
{ 179962, 10, -4 },
{ 130259, 10, -4 },
{ 126886, 10, -4 },
{ 138902, 10, -4 },
{ 195663, 10, -4 },
{ 90367, 10, -4 },
{ 3359, 10, -3 },
{ 187393, 10, -4 },
{ 81707, 10, -4 },
{ 49413, 10, -4 },
{ 147579, 10, -4 },
{ 198983, 10, -4 },
{ 138971, 10, -4 },
{ 102927, 10, -4 },
{ 116016, 10, -4 },
{ 62247, 10, -4 },
{ 126649, 10, -4 },
{ 78754, 10, -4 },
{ 115973, 10, -4 },
{ 67392, 10, -4 },
{ 53947, 10, -4 },
{ 163374, 10, -4 },
{ 159764, 10, -4 },
{ 178148, 10, -4 },
{ 181885, 10, -4 },
{ 132706, 10, -4 },
{ 124778, 10, -4 },
{ 69933, 10, -4 },
{ 76829, 10, -4 },
{ 96658, 10, -4 },
{ 101321, 10, -4 },
{ 105669, 10, -4 },
{ 116998, 10, -4 },
{ 174848, 10, -4 },
{ 181744, 10, -4 },
{ 86361, 10, -4 },
{ 81665, 10, -4 },
{ 112707, 10, -4 },
{ 86572, 10, -4 },
{ 120526, 10, -4 },
{ 160951, 10, -4 },
{ 40382, 10, -4 },
{ 159973, 10, -4 },
{ 94337, 10, -4 },
{ 110961, 10, -4 },
{ 123767, 10, -4 },
{ 76715, 10, -4 },
{ 149791, 10, -4 },
{ 189833, 10, -4 },
{ 196729, 10, -4 },
{ 77247, 10, -4 },
{ 76338, 10, -4 },
{ 53057, 10, -4 },
{ 204879, 10, -4 },
{ 84998, 10, -4 },
{ 95737, 10, -4 },
{ 21122, 10, -4 },
{ 2, 10, 0 },
{ 138993, 10, -4 },
{ 189921, 10, -4 },
{ 179417, 10, -4 },
{ 161602, 10, -4 },
{ 156201, 10, -4 },
{ 218754, 10, -4 },
{ 200271, 10, -4 }
},
y {
{ -16311, 10, -4 },
{ -1238, 10, -3 },
{ 30872, 10, -4 },
{ -38819, 10, -4 },
{ -30024, 10, -4 },
{ 2106, 10, -4 },
{ -12318, 10, -4 },
{ -2498, 10, -3 },
{ 2682, 10, -3 },
{ -6516, 10, -4 },
{ 43903, 10, -4 },
{ -7401, 10, -4 },
{ -7642, 10, -4 },
{ 12234, 10, -4 },
{ -18243, 10, -4 },
{ -27804, 10, -4 },
{ 34923, 10, -4 },
{ 66139, 10, -4 },
{ 68376, 10, -4 },
{ -30133, 10, -4 },
{ -21296, 10, -4 },
{ -2048, 10, -3 },
{ -11326, 10, -4 },
{ 40014, 10, -4 },
{ -4279, 10, -4 },
{ 21729, 10, -4 },
{ -38836, 10, -4 },
{ -48819, 10, -4 },
{ -28819, 10, -4 },
{ -42603, 10, -4 },
{ 15975, 10, -4 },
{ 433, 10, -3 },
{ 48485, 10, -4 },
{ -58698, 10, -4 },
{ 17657, 10, -4 },
{ 20073, 10, -4 },
{ -4065, 10, -3 },
{ 33794, 10, -4 },
{ 6187, 10, -4 },
{ 4039, 10, -3 },
{ 65131, 10, -4 },
{ -5565, 10, -3 },
{ 43974, 10, -4 },
{ 2266, 10, -3 },
{ -7065, 10, -3 },
{ 3693, 10, -3 },
{ 35532, 10, -4 },
{ 65071, 10, -4 },
{ 50041, 10, -4 },
{ -24997, 10, -4 },
{ -16917, 10, -4 },
{ 16876, 10, -4 },
{ -20024, 10, -4 },
{ 10172, 10, -4 },
{ -33098, 10, -4 },
{ 1044, 10, -4 },
{ 11892, 10, -4 },
{ -10599, 10, -4 },
{ -20384, 10, -4 },
{ -5614, 10, -4 },
{ -21446, 10, -4 },
{ -1416, 10, -3 },
{ -7625, 10, -4 },
{ 48918, 10, -4 },
{ 58696, 10, -4 },
{ 59724, 10, -4 },
{ 50581, 10, -4 },
{ -30115, 10, -4 },
{ 44866, 10, -4 },
{ -4565, 10, -3 },
{ 25704, 10, -4 },
{ -5065, 10, -3 },
{ 11012, 10, -4 },
{ 9278, 10, -4 },
{ 10988, 10, -4 },
{ -5565, 10, -3 },
{ 26749, 10, -4 },
{ 19059, 10, -4 },
{ 55131, 10, -4 },
{ 39394, 10, -4 },
{ 50101, 10, -4 },
{ -38801, 10, -4 },
{ -6065, 10, -3 },
{ 35884, 10, -4 },
{ 2575, 10, -3 },
{ -4565, 10, -3 },
{ 42929, 10, -4 },
{ 55071, 10, -4 },
{ 12879, 10, -4 },
{ 70101, 10, -4 },
{ -19468, 10, -4 },
{ -12541, 10, -4 },
{ 20262, 10, -4 },
{ -22848, 10, -4 },
{ 5347, 10, -4 },
{ -37489, 10, -4 },
{ -415, 10, -3 },
{ 7998, 10, -4 },
{ -4407, 10, -4 },
{ -18769, 10, -4 },
{ -3402, 10, -4 },
{ -21133, 10, -4 },
{ -9026, 10, -4 },
{ -9846, 10, -4 },
{ -9735, 10, -4 },
{ -13733, 10, -4 },
{ 42727, 10, -4 },
{ 6448, 10, -3 },
{ 6493, 10, -3 },
{ 55393, 10, -4 },
{ -32226, 10, -4 },
{ -36223, 10, -4 },
{ 50885, 10, -4 },
{ 44445, 10, -4 },
{ -2801, 10, -4 },
{ 18128, 10, -4 },
{ -5065, 10, -3 },
{ -33704, 10, -4 },
{ 4846, 10, -4 },
{ 9699, 10, -4 },
{ 72032, 10, -4 },
{ 7375, 10, -3 },
{ 34035, 10, -4 },
{ -18187, 10, -4 },
{ -26139, 10, -4 },
{ -40912, 10, -4 },
{ -44909, 10, -4 },
{ 45024, 10, -4 },
{ -4255, 10, -3 },
{ 47945, 10, -4 },
{ 10963, 10, -4 },
{ -7375, 10, -3 },
{ -7375, 10, -3 },
{ 42594, 10, -4 },
{ 31914, 10, -4 },
{ 76301, 10, -4 },
{ 3968, 10, -3 },
{ 37448, 10, -4 },
{ 53122, 10, -4 },
{ 43841, 10, -4 },
{ -44211, 10, -4 },
{ -51909, 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-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
48,
48,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
64,
65,
66,
67,
70,
71,
74,
76,
77,
78,
79,
81
},
aid2 {
70,
72,
71,
73,
74,
75,
79,
80,
72,
76,
73,
77,
75,
78,
70,
86,
71,
87,
74,
89,
80,
81,
79,
90,
83,
86,
84,
87,
85,
89,
88,
90,
8,
12,
9,
62,
14,
30,
63,
31,
10,
16,
32,
68,
69,
18,
19,
33,
76,
77,
78,
83,
84,
85,
81,
88
}
}
}
}
}
},
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 { 268, 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 41
},
{
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 14
},
{
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 23
},
{
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
B160000000005801FE00001E0810082000081CE1970605F0BF4C1710A0410661648080802D1110
A001502028541083580240C8401E44080F0002D30020F0300A0000000000000000000000000000
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,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(
6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5
-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosph
oryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydro
xy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofur
an-2-yl]methoxymethylphosphonic acid"
},
{
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,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(
6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5
-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-3-
hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxy-
hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxymethylphosphonic acid"
},
{
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,3R,4R,5R)-5-(6-aminopurin
-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-y
l]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl
]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]m
ethoxymethylphosphonic acid"
},
{
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,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(
6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5
-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-
hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-
hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid"
},
{
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,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(
6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5
-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]
oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2
-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxymethylphosph
onic acid"
},
{
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,3R,4R,5R)-5-adenin-9-yl-4-[[(2R,3R,4R,5R)-5-adenin-9-
yl-4-[[(2R,3R,4R,5R)-5-adenin-9-yl-4-[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydro
xy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofur
an-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-
hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxymethylphosphonic
acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C41H52N20O25P4/c42-30-18-34(50-5-46-30)58(9-54-18
)38-26(66)22(62)15(80-38)2-77-88(70,71)85-28-24(64)17(82-40(28)60-11-56-20-32(
44)48-7-52-36(20)60)4-79-90(74,75)86-29-25(65)16(83-41(29)61-12-57-21-33(45)49
-8-53-37(21)61)3-78-89(72,73)84-27-23(63)14(1-76-13-87(67,68)69)81-39(27)59-10
-55-19-31(43)47-6-51-35(19)59/h5-12,14-17,22-29,38-41,62-66H,1-4,13H2,(H,70,71
)(H,72,73)(H,74,75)(H2,42,46,50)(H2,43,47,51)(H2,44,48,52)(H2,45,49,53)(H2,67,
68,69)/t14-,15-,16-,17-,22-,23-,24-,25-,26-,27-,28-,29-,38-,39-,40-,41-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XMOPYYQHEVEVJF-LIRFIBJLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -113, 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 "1348.23629522"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C41H52N20O25P4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1348.9"
},
{
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(C(OC4N5C=N
C6=C(N=CN=C65)N)COP(=O)(O)OC7C(C(OC7N8C=NC9=C(N=CN=C98)N)COP(=O)(O)OC1C(C(OC1N
1C=NC2=C(N=CN=C21)N)COCP(=O)(O)O)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]([C@H](O[C@H]4N5C=NC6=C(N=CN=C65)N)COP(=O)(O)O[C@@H]7[C@@H]([
C@H](O[C@H]7N8C=NC9=C(N=CN=C98)N)COP(=O)(O)O[C@@H]1[C@@H]([C@H](O[C@H]1N1C=NC2
=C(N=CN=C21)N)COCP(=O)(O)O)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 { 651, 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 "1348.23629522"
}
},
count {
heavy-atom 90,
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
}
}
}