PC-Compounds ::= {
{
id {
id cid 46877389
},
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
},
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,
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,
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,
85,
86,
88,
89
},
aid2 {
8,
13,
21,
23,
10,
15,
22,
25,
9,
17,
24,
26,
20,
27,
28,
29,
53,
55,
56,
57,
60,
61,
50,
52,
58,
64,
67,
51,
114,
63,
54,
115,
62,
59,
117,
69,
65,
120,
66,
121,
68,
123,
124,
125,
136,
137,
55,
70,
72,
57,
71,
73,
60,
74,
75,
67,
79,
80,
72,
76,
73,
77,
75,
78,
70,
85,
71,
86,
74,
88,
80,
81,
79,
89,
82,
85,
83,
86,
84,
88,
82,
129,
130,
83,
131,
132,
84,
134,
135,
87,
89,
87,
138,
139,
51,
55,
90,
53,
91,
54,
57,
92,
62,
93,
56,
94,
95,
63,
96,
97,
59,
60,
98,
61,
99,
100,
68,
101,
102,
103,
104,
105,
65,
69,
106,
66,
107,
67,
108,
109,
110,
111,
112,
113,
76,
77,
116,
118,
78,
119,
82,
83,
84,
81,
122,
87,
126,
127,
128,
133
},
order {
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,
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 50,
above 8,
top 51,
bottom 55,
below 90,
parity any,
type tetrahedral
},
tetrahedral {
center 51,
above 12,
top 50,
bottom 53,
below 91,
parity any,
type tetrahedral
},
tetrahedral {
center 52,
above 9,
top 54,
bottom 57,
below 92,
parity any,
type tetrahedral
},
tetrahedral {
center 53,
above 5,
top 51,
bottom 62,
below 93,
parity any,
type tetrahedral
},
tetrahedral {
center 54,
above 14,
top 52,
bottom 56,
below 94,
parity any,
type tetrahedral
},
tetrahedral {
center 55,
above 5,
top 30,
bottom 50,
below 95,
parity any,
type tetrahedral
},
tetrahedral {
center 56,
above 6,
top 54,
bottom 63,
below 96,
parity any,
type tetrahedral
},
tetrahedral {
center 57,
above 6,
top 31,
bottom 52,
below 97,
parity any,
type tetrahedral
},
tetrahedral {
center 58,
above 10,
top 59,
bottom 60,
below 98,
parity any,
type tetrahedral
},
tetrahedral {
center 59,
above 16,
top 58,
bottom 61,
below 99,
parity any,
type tetrahedral
},
tetrahedral {
center 60,
above 7,
top 32,
bottom 58,
below 100,
parity any,
type tetrahedral
},
tetrahedral {
center 61,
above 7,
top 59,
bottom 68,
below 101,
parity any,
type tetrahedral
},
tetrahedral {
center 64,
above 11,
top 65,
bottom 69,
below 106,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 18,
top 66,
bottom 64,
below 107,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 19,
top 67,
bottom 65,
below 108,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 11,
top 33,
bottom 66,
below 109,
parity any,
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
},
conformers {
{
x {
{ 90748, 10, -4 },
{ 146459, 10, -4 },
{ 77646, 10, -4 },
{ 195663, 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 },
{ 200648, 10, -4 },
{ 204332, 10, -4 },
{ 186994, 10, -4 },
{ 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 },
{ 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 },
{ 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 },
{ 206848, 10, -4 },
{ 209696, 10, -4 },
{ 161602, 10, -4 },
{ 156201, 10, -4 }
},
y {
{ -16311, 10, -4 },
{ -1238, 10, -3 },
{ 30872, 10, -4 },
{ -38801, 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 },
{ -4747, 10, -3 },
{ -33816, 10, -4 },
{ -43786, 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 },
{ -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 },
{ 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 },
{ -47481, 10, -4 },
{ -36926, 10, -4 },
{ 53122, 10, -4 },
{ 43841, 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,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wedge-down,
wedge-up,
wedge-up,
wavy,
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,
85,
71,
86,
74,
88,
80,
81,
79,
89,
82,
85,
83,
86,
84,
88,
87,
89,
8,
12,
9,
62,
14,
30,
63,
31,
10,
16,
32,
68,
69,
18,
19,
33,
76,
77,
78,
82,
83,
84,
81,
87
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.09.10"
},
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 { 266, 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 22
},
{
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 "[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[(2R,3
S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy
-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-
3-hydroxy-tetrahydrofuran-2-yl]methyl
[2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl]
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 "[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[(2R,3
S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl
]oxy-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]m
ethyl [2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)-3-oxolanyl]
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 "[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[(2
R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]meth
oxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3
-hydroxyoxolan-2-yl]methyl
[2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] 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 "[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[(2R,3
S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl
]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]m
ethyl [2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]
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 "[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[(2R,3
S,4R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phos
phoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-o
xolan-2-yl]methyl
[2-(6-aminopurin-9-yl)-4-oxidanyl-5-(phosphonooxymethyl)oxolan-3-yl] 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 "[5-adenin-9-yl-4-[[5-adenin-9-yl-4-[[(2R,3S,4R)-5-adenin-9
-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydrox
y-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofura
n-2-yl]methyl
[2-adenin-9-yl-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl] 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/C40H50N20O25P4/c41-29-17-33(49-5-45-29)57(9-53-17
)37-25(65)21(61)13(79-37)2-76-87(69,70)84-27-23(63)15(81-39(27)59-11-55-19-31(
43)47-7-51-35(19)59)4-78-89(73,74)85-28-24(64)16(82-40(28)60-12-56-20-32(44)48
-8-52-36(20)60)3-77-88(71,72)83-26-22(62)14(1-75-86(66,67)68)80-38(26)58-10-54
-18-30(42)46-6-50-34(18)58/h5-16,21-28,37-40,61-65H,1-4H2,(H,69,70)(H,71,72)(H
,73,74)(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 "COOGAGWMNGSZRA-PYZHEQRBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -112, 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 "1334.22064515"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C40H50N20O25P4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1334.8"
},
{
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(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)COP(=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)C3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O
C4C(C(OC4N5C=NC6=C(N=CN=C65)N)COP(=O)(O)OC7C(C(OC7N8C=NC9=C(N=CN=C98)N)COP(=O)
(O)OC1C(C(OC1N1C=NC2=C(N=CN=C21)N)COP(=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 "1334.22064515"
}
},
count {
heavy-atom 89,
atom-chiral 16,
atom-chiral-def 3,
atom-chiral-undef 13,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}