PC-Compounds ::= {
{
id {
id cid 60196229
},
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
},
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,
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
},
charge {
{
aid 4,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
10,
11,
11,
12,
13,
13,
14,
14,
15,
16,
16,
17,
18,
18,
19,
19,
20,
21,
23,
24,
27,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
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,
44,
45,
45,
45,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
52,
52,
53,
53,
54,
54,
55,
56,
57,
57,
57,
58,
58,
59,
59,
60,
61,
61,
62,
62,
63,
63,
63,
64,
64,
65,
65,
66,
67,
67,
68,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
84,
85,
87,
88
},
aid2 {
7,
12,
21,
22,
10,
15,
23,
25,
9,
17,
24,
26,
20,
27,
28,
51,
55,
53,
56,
49,
59,
60,
50,
57,
63,
66,
61,
52,
113,
54,
114,
62,
58,
117,
68,
64,
119,
65,
120,
67,
122,
123,
124,
137,
55,
69,
71,
56,
70,
72,
60,
73,
76,
66,
77,
79,
71,
74,
72,
75,
69,
84,
76,
78,
70,
85,
73,
87,
79,
80,
77,
88,
81,
84,
82,
85,
83,
87,
81,
128,
129,
82,
130,
131,
86,
88,
83,
133,
134,
86,
135,
136,
51,
52,
89,
53,
54,
90,
62,
91,
55,
92,
61,
93,
56,
94,
95,
96,
58,
59,
97,
60,
98,
67,
99,
100,
101,
102,
103,
104,
64,
68,
105,
65,
106,
66,
107,
108,
109,
110,
111,
112,
74,
75,
115,
116,
78,
81,
82,
118,
80,
83,
121,
86,
125,
126,
127,
132
},
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,
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,
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,
double,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 49,
above 7,
top 52,
bottom 51,
below 89,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 9,
top 54,
bottom 53,
below 90,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 5,
top 49,
bottom 62,
below 91,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 13,
top 55,
bottom 49,
below 92,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 6,
top 50,
bottom 61,
below 93,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 14,
top 56,
bottom 50,
below 94,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 5,
top 29,
bottom 52,
below 95,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 6,
top 30,
bottom 54,
below 96,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 10,
top 58,
bottom 59,
below 97,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 16,
top 60,
bottom 57,
below 98,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 8,
top 57,
bottom 67,
below 99,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 8,
top 31,
bottom 58,
below 100,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 11,
top 64,
bottom 68,
below 105,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 18,
top 65,
bottom 63,
below 106,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 19,
top 66,
bottom 64,
below 107,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 11,
top 32,
bottom 65,
below 108,
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
},
conformers {
{
x {
{ 144753, 10, -4 },
{ 192439, 10, -4 },
{ 107608, 10, -4 },
{ 201395, 10, -4 },
{ 167092, 10, -4 },
{ 118072, 10, -4 },
{ 154531, 10, -4 },
{ 221673, 10, -4 },
{ 115709, 10, -4 },
{ 200539, 10, -4 },
{ 72774, 10, -4 },
{ 134975, 10, -4 },
{ 141713, 10, -4 },
{ 96887, 10, -4 },
{ 184339, 10, -4 },
{ 219399, 10, -4 },
{ 99508, 10, -4 },
{ 90342, 10, -4 },
{ 69639, 10, -4 },
{ 208099, 10, -4 },
{ 146849, 10, -4 },
{ 142657, 10, -4 },
{ 198303, 10, -4 },
{ 113472, 10, -4 },
{ 186575, 10, -4 },
{ 101744, 10, -4 },
{ 204469, 10, -4 },
{ 191617, 10, -4 },
{ 15447, 10, -3 },
{ 101447, 10, -4 },
{ 235541, 10, -4 },
{ 56882, 10, -4 },
{ 15447, 10, -3 },
{ 94951, 10, -4 },
{ 136348, 10, -4 },
{ 24948, 10, -3 },
{ 85654, 10, -4 },
{ 242912, 10, -4 },
{ 41575, 10, -4 },
{ 53139, 10, -4 },
{ 127687, 10, -4 },
{ 71676, 10, -4 },
{ 260232, 10, -4 },
{ 136348, 10, -4 },
{ 73546, 10, -4 },
{ 36197, 10, -4 },
{ 268892, 10, -4 },
{ 24608, 10, -4 },
{ 157605, 10, -4 },
{ 114681, 10, -4 },
{ 16711, 10, -3 },
{ 151713, 10, -4 },
{ 122124, 10, -4 },
{ 106029, 10, -4 },
{ 157577, 10, -4 },
{ 108125, 10, -4 },
{ 209668, 10, -4 },
{ 218336, 10, -4 },
{ 21173, 10, -3 },
{ 225756, 10, -4 },
{ 131901, 10, -4 },
{ 17521, 10, -3 },
{ 82279, 10, -4 },
{ 82262, 10, -4 },
{ 72746, 10, -4 },
{ 66882, 10, -4 },
{ 205026, 10, -4 },
{ 9038, 10, -3 },
{ 145008, 10, -4 },
{ 91559, 10, -4 },
{ 160306, 10, -4 },
{ 103539, 10, -4 },
{ 242912, 10, -4 },
{ 145008, 10, -4 },
{ 87524, 10, -4 },
{ 239593, 10, -4 },
{ 5106, 10, -3 },
{ 251572, 10, -4 },
{ 51032, 10, -4 },
{ 4155, 10, -3 },
{ 136348, 10, -4 },
{ 77582, 10, -4 },
{ 260232, 10, -4 },
{ 127687, 10, -4 },
{ 75712, 10, -4 },
{ 34118, 10, -4 },
{ 251572, 10, -4 },
{ 45708, 10, -4 },
{ 161996, 10, -4 },
{ 120465, 10, -4 },
{ 172629, 10, -4 },
{ 148908, 10, -4 },
{ 126034, 10, -4 },
{ 105694, 10, -4 },
{ 161953, 10, -4 },
{ 110357, 10, -4 },
{ 209354, 10, -4 },
{ 213143, 10, -4 },
{ 213942, 10, -4 },
{ 227371, 10, -4 },
{ 138043, 10, -4 },
{ 132129, 10, -4 },
{ 178686, 10, -4 },
{ 170758, 10, -4 },
{ 8132, 10, -3 },
{ 87791, 10, -4 },
{ 66621, 10, -4 },
{ 64077, 10, -4 },
{ 201217, 10, -4 },
{ 199546, 10, -4 },
{ 93856, 10, -4 },
{ 85927, 10, -4 },
{ 138622, 10, -4 },
{ 96228, 10, -4 },
{ 166506, 10, -4 },
{ 109211, 10, -4 },
{ 225067, 10, -4 },
{ 236493, 10, -4 },
{ 89683, 10, -4 },
{ 63573, 10, -4 },
{ 52948, 10, -4 },
{ 152749, 10, -4 },
{ 195771, 10, -4 },
{ 110941, 10, -4 },
{ 122318, 10, -4 },
{ 7205, 10, -3 },
{ 251572, 10, -4 },
{ 130978, 10, -4 },
{ 141717, 10, -4 },
{ 67383, 10, -4 },
{ 77208, 10, -4 },
{ 46997, 10, -4 },
{ 274262, 10, -4 },
{ 268892, 10, -4 },
{ 2, 10, 0 },
{ 23318, 10, -4 },
{ 200312, 10, -4 }
},
y {
{ 7914, 10, -4 },
{ 84, 10, -3 },
{ -867, 10, -4 },
{ -3152, 10, -3 },
{ -16804, 10, -4 },
{ 30764, 10, -4 },
{ 5818, 10, -4 },
{ -8227, 10, -4 },
{ 4997, 10, -4 },
{ 6704, 10, -4 },
{ -5405, 10, -4 },
{ 1001, 10, -3 },
{ -11761, 10, -4 },
{ 15907, 10, -4 },
{ -5024, 10, -4 },
{ 17549, 10, -4 },
{ -6731, 10, -4 },
{ -24404, 10, -4 },
{ -31091, 10, -4 },
{ -241, 10, -2 },
{ 17692, 10, -4 },
{ -1864, 10, -4 },
{ -726, 10, -3 },
{ -8968, 10, -4 },
{ 894, 10, -3 },
{ 7233, 10, -4 },
{ -41036, 10, -4 },
{ -29424, 10, -4 },
{ -29383, 10, -4 },
{ 37179, 10, -4 },
{ 2964, 10, -4 },
{ -13468, 10, -4 },
{ -45478, 10, -4 },
{ 51905, 10, -4 },
{ -27431, 10, -4 },
{ 11011, 10, -4 },
{ 28079, 10, -4 },
{ -13707, 10, -4 },
{ -18441, 10, -4 },
{ 4371, 10, -4 },
{ -42431, 10, -4 },
{ 38308, 10, -4 },
{ -13707, 10, -4 },
{ -57431, 10, -4 },
{ 55527, 10, -4 },
{ 7972, 10, -4 },
{ 1293, 10, -4 },
{ -49, 10, -2 },
{ -3698, 10, -4 },
{ 14944, 10, -4 },
{ -6805, 10, -4 },
{ -11778, 10, -4 },
{ 21622, 10, -4 },
{ 19958, 10, -4 },
{ -19878, 10, -4 },
{ 29736, 10, -4 },
{ 2621, 10, -4 },
{ 7606, 10, -4 },
{ -7164, 10, -4 },
{ 901, 10, -4 },
{ 19526, 10, -4 },
{ -941, 10, -4 },
{ -8512, 10, -4 },
{ -18512, 10, -4 },
{ -21586, 10, -4 },
{ -13485, 10, -4 },
{ -14584, 10, -4 },
{ -2648, 10, -4 },
{ -32431, 10, -4 },
{ 36149, 10, -4 },
{ -37431, 10, -4 },
{ 46898, 10, -4 },
{ -3707, 10, -4 },
{ -42431, 10, -4 },
{ 45298, 10, -4 },
{ 12042, 10, -4 },
{ -541, 10, -3 },
{ 1293, 10, -4 },
{ -21505, 10, -4 },
{ -8501, 10, -4 },
{ -47431, 10, -4 },
{ 46378, 10, -4 },
{ -3707, 10, -4 },
{ -32431, 10, -4 },
{ 29159, 10, -4 },
{ -1809, 10, -4 },
{ -18707, 10, -4 },
{ 11062, 10, -4 },
{ 679, 10, -4 },
{ 12712, 10, -4 },
{ -9629, 10, -4 },
{ -6249, 10, -4 },
{ 26434, 10, -4 },
{ 13768, 10, -4 },
{ -2427, 10, -3 },
{ 35521, 10, -4 },
{ 8813, 10, -4 },
{ 10991, 10, -4 },
{ -12956, 10, -4 },
{ 6887, 10, -4 },
{ 20378, 10, -4 },
{ 25722, 10, -4 },
{ 4193, 10, -4 },
{ 3374, 10, -4 },
{ -2386, 10, -4 },
{ -15707, 10, -4 },
{ -22545, 10, -4 },
{ -7956, 10, -4 },
{ -9692, 10, -4 },
{ -17486, 10, -4 },
{ 2486, 10, -4 },
{ 1667, 10, -4 },
{ -6386, 10, -4 },
{ 9742, 10, -4 },
{ -37431, 10, -4 },
{ 494, 10, -2 },
{ 20061, 10, -4 },
{ 17411, 10, -4 },
{ -30569, 10, -4 },
{ -32369, 10, -4 },
{ -27402, 10, -4 },
{ 19598, 10, -4 },
{ -1292, 10, -3 },
{ -14627, 10, -4 },
{ -29331, 10, -4 },
{ 24156, 10, -4 },
{ -24907, 10, -4 },
{ -60531, 10, -4 },
{ -60531, 10, -4 },
{ 56197, 10, -4 },
{ 60531, 10, -4 },
{ 17127, 10, -4 },
{ -1807, 10, -4 },
{ 7493, 10, -4 },
{ -751, 10, -4 },
{ -10964, 10, -4 },
{ -45636, 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-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
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 {
29,
29,
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,
46,
46,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
63,
64,
65,
66,
69,
70,
73,
74,
75,
77,
78,
80
},
aid2 {
69,
71,
70,
72,
73,
76,
77,
79,
71,
74,
72,
75,
69,
84,
76,
78,
70,
85,
73,
87,
79,
80,
77,
88,
81,
84,
82,
85,
83,
87,
86,
88,
7,
9,
62,
13,
61,
14,
29,
30,
10,
16,
67,
31,
68,
18,
19,
32,
74,
75,
78,
81,
82,
80,
83,
86
}
}
}
}
}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 26, 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 40
},
{
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 13
},
{
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 "[(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-phosph
oryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydro
xy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofur
an-2-yl]methoxy-hydroxy-oxo-phosphonium"
},
{
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-hydroxy-oxophosphonium"
},
{
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-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-y
l]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl
]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]m
ethoxy-hydroxy-oxophosphanium"
},
{
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-hydroxy-oxophosphanium"
},
{
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-ox
idanylidene-phosphanium"
},
{
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-dihydro
xy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofur
an-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-
hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-keto-pho
sphonium"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C40H48N20O24P4/c41-29-17-33(49-5-45-29)57(9-53-17
)37-22(62)21(61)13(78-37)2-75-86(68,69)83-27-15(80-39(24(27)64)59-11-55-19-31(
43)47-7-51-35(19)59)4-77-88(72,73)84-28-16(81-40(25(28)65)60-12-56-20-32(44)48
-8-52-36(20)60)3-76-87(70,71)82-26-14(1-74-85(66)67)79-38(23(26)63)58-10-54-18
-30(42)46-6-50-34(18)58/h5-16,21-28,37-40,61-65H,1-4H2,(H11-,41,42,43,44,45,46
,47,48,49,50,51,52,66,67,68,69,70,71,72,73)/p+1/t13-,14-,15-,16-,21-,22-,23-,2
4-,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 "TYSSZQCBWLJJKZ-HKIDEBSPSA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -1, 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 "1317.21790550"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C40H49N20O24P4+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1317.8"
},
{
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)CO[P+](=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)CO[P+](=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 { 63, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1317.21790550"
}
},
count {
heavy-atom 88,
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
}
}
}