PC-Compounds ::= {
{
id {
id cid 70696848
},
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
},
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,
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,
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,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
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,
53,
54,
54,
54,
55,
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,
70,
71,
72,
73,
74,
74,
75,
76,
77,
78,
79,
80,
81,
82,
85,
87,
88,
89,
91
},
aid2 {
8,
21,
23,
69,
10,
12,
22,
25,
9,
24,
26,
74,
19,
27,
28,
29,
52,
53,
56,
57,
60,
61,
50,
54,
58,
51,
114,
62,
55,
119,
64,
67,
63,
69,
59,
121,
70,
74,
65,
126,
68,
66,
127,
128,
130,
131,
142,
143,
53,
71,
73,
57,
72,
75,
60,
76,
77,
67,
81,
82,
73,
78,
75,
79,
77,
80,
71,
87,
72,
88,
76,
89,
82,
85,
83,
87,
81,
91,
84,
88,
86,
89,
83,
135,
136,
84,
137,
138,
86,
139,
140,
90,
91,
90,
144,
145,
51,
53,
92,
52,
93,
62,
94,
95,
55,
57,
96,
56,
97,
63,
98,
99,
59,
60,
100,
61,
101,
102,
68,
103,
104,
105,
106,
107,
65,
70,
108,
66,
109,
67,
110,
111,
112,
113,
115,
116,
117,
118,
78,
79,
120,
122,
123,
124,
80,
125,
83,
84,
86,
85,
129,
90,
132,
133,
134,
141
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
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,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
double,
double,
single,
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,
single,
single,
single,
single,
double,
double,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 50,
above 8,
top 53,
bottom 51,
below 92,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 11,
top 50,
bottom 52,
below 93,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 5,
top 51,
bottom 62,
below 94,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 5,
top 30,
bottom 50,
below 95,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 9,
top 57,
bottom 55,
below 96,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 13,
top 56,
bottom 54,
below 97,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 6,
top 55,
bottom 63,
below 98,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 6,
top 31,
bottom 54,
below 99,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 10,
top 60,
bottom 59,
below 100,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 16,
top 58,
bottom 61,
below 101,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 7,
top 32,
bottom 58,
below 102,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 7,
top 59,
bottom 68,
below 103,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 14,
top 65,
bottom 70,
below 108,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 18,
top 64,
bottom 66,
below 109,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 20,
top 67,
bottom 65,
below 110,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 14,
top 33,
bottom 66,
below 111,
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
},
conformers {
{
x {
{ 164082, 10, -4 },
{ 213286, 10, -4 },
{ 100644, 10, -4 },
{ 268997, 10, -4 },
{ 197399, 10, -4 },
{ 127562, 10, -4 },
{ 243651, 10, -4 },
{ 172182, 10, -4 },
{ 10375, 10, -3 },
{ 218271, 10, -4 },
{ 176668, 10, -4 },
{ 208301, 10, -4 },
{ 119893, 10, -4 },
{ 70777, 10, -4 },
{ 146853, 10, -4 },
{ 231089, 10, -4 },
{ 87752, 10, -4 },
{ 68503, 10, -4 },
{ 260897, 10, -4 },
{ 49643, 10, -4 },
{ 158218, 10, -4 },
{ 204617, 10, -4 },
{ 169945, 10, -4 },
{ 91138, 10, -4 },
{ 221955, 10, -4 },
{ 110149, 10, -4 },
{ 277097, 10, -4 },
{ 274861, 10, -4 },
{ 263133, 10, -4 },
{ 191042, 10, -4 },
{ 112634, 10, -4 },
{ 231028, 10, -4 },
{ 5413, 10, -3 },
{ 197639, 10, -4 },
{ 109342, 10, -4 },
{ 231028, 10, -4 },
{ 173711, 10, -4 },
{ 95294, 10, -4 },
{ 212906, 10, -4 },
{ 47583, 10, -4 },
{ 17196, 10, -3 },
{ 38368, 10, -4 },
{ 83748, 10, -4 },
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{ 186008, 10, -4 },
{ 89158, 10, -4 },
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{ 24356, 10, -4 },
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{ 18131, 10, -3 },
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{ 113535, 10, -4 },
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{ 138753, 10, -4 },
{ 7486, 10, -3 },
{ 6744, 10, -3 },
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{ 155981, 10, -4 },
{ 84645, 10, -4 },
{ 18366, 10, -3 },
{ 102748, 10, -4 },
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{ 97537, 10, -4 },
{ 1167, 10, -2 },
{ 221566, 10, -4 },
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{ 187759, 10, -4 },
{ 100703, 10, -4 },
{ 221566, 10, -4 },
{ 44246, 10, -4 },
{ 56188, 10, -4 },
{ 181909, 10, -4 },
{ 91203, 10, -4 },
{ 40179, 10, -4 },
{ 212906, 10, -4 },
{ 167861, 10, -4 },
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{ 195771, 10, -4 },
{ 109642, 10, -4 },
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{ 134449, 10, -4 },
{ 121004, 10, -4 },
{ 225466, 10, -4 },
{ 238554, 10, -4 },
{ 238511, 10, -4 },
{ 249187, 10, -4 },
{ 192471, 10, -4 },
{ 199367, 10, -4 },
{ 135277, 10, -4 },
{ 143205, 10, -4 },
{ 78754, 10, -4 },
{ 73232, 10, -4 },
{ 58458, 10, -4 },
{ 54848, 10, -4 },
{ 255244, 10, -4 },
{ 247316, 10, -4 },
{ 170606, 10, -4 },
{ 152505, 10, -4 },
{ 160434, 10, -4 },
{ 84851, 10, -4 },
{ 90784, 10, -4 },
{ 124902, 10, -4 },
{ 205319, 10, -4 },
{ 235246, 10, -4 },
{ 97743, 10, -4 },
{ 103675, 10, -4 },
{ 122769, 10, -4 },
{ 243064, 10, -4 },
{ 63493, 10, -4 },
{ 49006, 10, -4 },
{ 152051, 10, -4 },
{ 61852, 10, -4 },
{ 199253, 10, -4 },
{ 86524, 10, -4 },
{ 161693, 10, -4 },
{ 81172, 10, -4 },
{ 198876, 10, -4 },
{ 182381, 10, -4 },
{ 192176, 10, -4 },
{ 83268, 10, -4 },
{ 9378, 10, -3 },
{ 207536, 10, -4 },
{ 218275, 10, -4 },
{ 24779, 10, -4 },
{ 282757, 10, -4 },
{ 272329, 10, -4 },
{ 2, 10, 0 },
{ 2981, 10, -3 }
},
y {
{ 14556, 10, -4 },
{ -11866, 10, -4 },
{ 1147, 10, -4 },
{ -7934, 10, -4 },
{ 14618, 10, -4 },
{ 2078, 10, -3 },
{ -25579, 10, -4 },
{ 2042, 10, -3 },
{ 10652, 10, -4 },
{ -20535, 10, -4 },
{ -868, 10, -4 },
{ -3197, 10, -4 },
{ -3934, 10, -4 },
{ -31117, 10, -4 },
{ 12776, 10, -4 },
{ -2956, 10, -4 },
{ -10421, 10, -4 },
{ -5341, 10, -4 },
{ -13798, 10, -4 },
{ -16186, 10, -4 },
{ 22656, 10, -4 },
{ -16851, 10, -4 },
{ 6456, 10, -4 },
{ 4253, 10, -4 },
{ -6881, 10, -4 },
{ -196, 10, -3 },
{ -207, 10, -3 },
{ -16034, 10, -4 },
{ 166, 10, -4 },
{ 31265, 10, -4 },
{ 30511, 10, -4 },
{ -38158, 10, -4 },
{ -37474, 10, -4 },
{ 45946, 10, -4 },
{ 46266, 10, -4 },
{ -54252, 10, -4 },
{ 36912, 10, -4 },
{ 24893, 10, -4 },
{ -36205, 10, -4 },
{ -52177, 10, -4 },
{ 54144, 10, -4 },
{ -28319, 10, -4 },
{ 37805, 10, -4 },
{ -51205, 10, -4 },
{ 64276, 10, -4 },
{ 54259, 10, -4 },
{ -66205, 10, -4 },
{ -385, 10, -2 },
{ -55725, 10, -4 },
{ 16337, 10, -4 },
{ 6552, 10, -4 },
{ 5489, 10, -4 },
{ 21322, 10, -4 },
{ 12714, 10, -4 },
{ 601, 10, -3 },
{ 10995, 10, -4 },
{ 21842, 10, -4 },
{ -20552, 10, -4 },
{ -12472, 10, -4 },
{ -28652, 10, -4 },
{ -15579, 10, -4 },
{ -318, 10, -3 },
{ 6912, 10, -4 },
{ -21988, 10, -4 },
{ -15284, 10, -4 },
{ -20269, 10, -4 },
{ -30054, 10, -4 },
{ -9715, 10, -4 },
{ 8692, 10, -4 },
{ -19926, 10, -4 },
{ 37923, 10, -4 },
{ 31559, 10, -4 },
{ 36213, 10, -4 },
{ -8359, 10, -4 },
{ 39582, 10, -4 },
{ -41205, 10, -4 },
{ -46205, 10, -4 },
{ 47045, 10, -4 },
{ 41348, 10, -4 },
{ -51205, 10, -4 },
{ -36409, 10, -4 },
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{ 55155, 10, -4 },
{ 44471, 10, -4 },
{ -45545, 10, -4 },
{ -56205, 10, -4 },
{ 45023, 10, -4 },
{ 28016, 10, -4 },
{ -41205, 10, -4 },
{ -4659, 10, -3 },
{ -29364, 10, -4 },
{ 22529, 10, -4 },
{ 76, 10, -3 },
{ 5803, 10, -4 },
{ 23534, 10, -4 },
{ 17539, 10, -4 },
{ 2624, 10, -4 },
{ 14888, 10, -4 },
{ 27036, 10, -4 },
{ -15023, 10, -4 },
{ -8096, 10, -4 },
{ -33044, 10, -4 },
{ -18403, 10, -4 },
{ -529, 10, -3 },
{ -9287, 10, -4 },
{ 1778, 10, -4 },
{ 2597, 10, -4 },
{ -26813, 10, -4 },
{ -13072, 10, -4 },
{ -14077, 10, -4 },
{ -28439, 10, -4 },
{ -4581, 10, -4 },
{ -54, 10, -2 },
{ 431, 10, -4 },
{ 3558, 10, -4 },
{ 4378, 10, -4 },
{ -26123, 10, -4 },
{ -208, 10, -2 },
{ -7587, 10, -4 },
{ 33672, 10, -4 },
{ 1644, 10, -4 },
{ -14555, 10, -4 },
{ -9232, 10, -4 },
{ 4085, 10, -3 },
{ -46205, 10, -4 },
{ -1688, 10, -4 },
{ -10019, 10, -4 },
{ 22019, 10, -4 },
{ -49721, 10, -4 },
{ -13742, 10, -4 },
{ 113, 10, -4 },
{ 44396, 10, -4 },
{ 23884, 10, -4 },
{ -38105, 10, -4 },
{ 69305, 10, -4 },
{ 64903, 10, -4 },
{ 56196, 10, -4 },
{ 58392, 10, -4 },
{ -69305, 10, -4 },
{ -69305, 10, -4 },
{ -24348, 10, -4 },
{ -4602, 10, -4 },
{ -21694, 10, -4 },
{ -56374, 10, -4 },
{ -60741, 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-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
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,
71,
72,
76,
78,
79,
80,
81,
85
},
aid2 {
71,
73,
72,
75,
76,
77,
81,
82,
73,
78,
75,
79,
77,
80,
71,
87,
72,
88,
76,
89,
82,
85,
83,
87,
81,
91,
84,
88,
86,
89,
90,
91,
8,
11,
62,
30,
9,
13,
63,
31,
10,
16,
32,
68,
70,
18,
20,
33,
78,
79,
80,
83,
84,
86,
85,
90
}
}
}
}
}
},
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 { 27, 10, 2 }
},
{
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 24
},
{
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,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-
(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phos
phonooxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydrox
y-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]methoxymethyl]-4-hydroxy-tetrahy
drofuran-3-yl]oxy-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahyd
rofuran-2-yl]methoxymethyl]phosphinic 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,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-
(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phos
phonooxymethyl)-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-3-oxolan
yl]oxy-hydroxyphosphoryl]methoxymethyl]-4-hydroxy-3-oxolanyl]oxy-[[(2R,3R,4R,5
R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxymethyl]phosphinic 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,4S,5R)-2-(6-aminopurin
-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-
[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5
-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxo
lan-3-yl]oxy-hydroxyphosphoryl]methoxymethyl]-4-hydroxyoxolan-3-yl]oxy-[[(2
R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan
-2-yl]methoxymethyl]phosphinic 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,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-
(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phos
phonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-
yl]oxy-hydroxyphosphoryl]methoxymethyl]-4-hydroxyoxolan-3-yl]oxy-[[(2R,3R,4R,5
R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]phosphinic 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,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-
(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-oxidanyl-5-(pho
sphonooxymethyl)oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxol
an-3-yl]oxy-oxidanyl-phosphoryl]methoxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-[[(2
R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxymethyl]p
hosphinic 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,4S,5R)-2-adenin-9-yl-5-[[[(2R,3R,4R,5R)-2-adenin-9
-yl-5-[[[(2R,3R,4R,5R)-2-adenin-9-yl-4-hydroxy-5-(phosphonooxymethyl)tetrahydr
ofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]o
xy-hydroxy-phosphoryl]methoxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-[[(2R,
3R,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxymethyl]phosp
hinic 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/C42H54N20O25P4/c43-31-19-35(51-5-47-31)59(9-55-19
)39-27(67)23(63)15(81-39)1-77-13-88(68,69)85-28-24(64)16(82-40(28)60-10-56-20-
32(44)48-6-52-36(20)60)2-78-14-89(70,71)86-29-25(65)18(84-41(29)61-11-57-21-33
(45)49-7-53-37(21)61)4-80-91(75,76)87-30-26(66)17(3-79-90(72,73)74)83-42(30)62
-12-58-22-34(46)50-8-54-38(22)62/h5-12,15-18,23-30,39-42,63-67H,1-4,13-14H2,(H
,68,69)(H,70,71)(H,75,76)(H2,43,47,51)(H2,44,48,52)(H2,45,49,53)(H2,46,50,54)(
H2,72,73,74)/t15-,16-,17-,18-,23+,24+,25-,26-,27-,28-,29-,30-,39-,40-,41-,42-/
m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "INVQEJMMSDOWDS-FRXCFTSASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -114, 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 "1362.25194528"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C42H54N20O25P4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1362.9"
},
{
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)COCP(=O)(O)OC4C(C(OC4N5C=
NC6=C(N=CN=C65)N)COCP(=O)(O)OC7C(C(OC7N8C=NC9=C(N=CN=C98)N)COP(=O)(O)OC1C(C(OC
1N1C=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)[C@H]3[C@@H]([C@H]([C@H](O3)COCP(=O)
(O)O[C@@H]4[C@H]([C@H](O[C@H]4N5C=NC6=C(N=CN=C65)N)COCP(=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)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 "1362.25194528"
}
},
count {
heavy-atom 91,
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
}
}
}