PC-Compounds ::= {
{
id {
id cid 70880709
},
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
},
element {
p,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
3,
3,
4,
4,
5,
6,
6,
7,
7,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
34,
35,
36,
37,
38,
39,
40,
40,
40,
41,
44,
45
},
aid2 {
2,
5,
8,
10,
21,
22,
27,
26,
28,
29,
24,
40,
23,
67,
34,
73,
30,
31,
27,
35,
37,
28,
36,
38,
37,
39,
38,
41,
35,
44,
36,
45,
42,
44,
43,
45,
42,
76,
77,
43,
78,
79,
25,
26,
46,
23,
29,
47,
24,
48,
27,
49,
28,
50,
51,
34,
52,
53,
54,
55,
56,
32,
57,
58,
33,
59,
60,
33,
61,
62,
63,
64,
65,
66,
39,
41,
68,
69,
42,
70,
71,
72,
43,
74,
75
},
order {
single,
single,
double,
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,
single,
double,
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,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 2,
top 5,
bottom 8,
below 10,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 25,
bottom 26,
below 46,
parity any,
type tetrahedral
},
tetrahedral {
center 22,
above 3,
top 23,
bottom 29,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 7,
top 22,
bottom 24,
below 48,
parity any,
type tetrahedral
},
tetrahedral {
center 24,
above 6,
top 27,
bottom 23,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 4,
top 21,
bottom 34,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 3,
top 11,
bottom 24,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 4,
top 12,
bottom 25,
below 54,
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
},
conformers {
{
x {
{ 5398, 10, -3 },
{ 4656, 10, -3 },
{ 67644, 10, -4 },
{ 46993, 10, -4 },
{ 60684, 10, -4 },
{ 91104, 10, -4 },
{ 91142, 10, -4 },
{ 614, 10, -2 },
{ 26167, 10, -4 },
{ 47276, 10, -4 },
{ 70401, 10, -4 },
{ 64214, 10, -4 },
{ 70401, 10, -4 },
{ 7894, 10, -3 },
{ 52279, 10, -4 },
{ 55114, 10, -4 },
{ 43619, 10, -4 },
{ 65343, 10, -4 },
{ 52279, 10, -4 },
{ 82562, 10, -4 },
{ 48656, 10, -4 },
{ 73536, 10, -4 },
{ 83041, 10, -4 },
{ 83024, 10, -4 },
{ 57799, 10, -4 },
{ 41978, 10, -4 },
{ 73508, 10, -4 },
{ 56771, 10, -4 },
{ 70462, 10, -4 },
{ 49338, 10, -4 },
{ 37333, 10, -4 },
{ 40669, 10, -4 },
{ 3325, 10, -3 },
{ 32031, 10, -4 },
{ 60939, 10, -4 },
{ 63183, 10, -4 },
{ 76238, 10, -4 },
{ 73932, 10, -4 },
{ 60939, 10, -4 },
{ 100246, 10, -4 },
{ 72333, 10, -4 },
{ 52279, 10, -4 },
{ 73412, 10, -4 },
{ 43619, 10, -4 },
{ 56193, 10, -4 },
{ 42665, 10, -4 },
{ 67414, 10, -4 },
{ 88561, 10, -4 },
{ 82043, 10, -4 },
{ 59705, 10, -4 },
{ 63866, 10, -4 },
{ 3861, 10, -3 },
{ 67383, 10, -4 },
{ 62555, 10, -4 },
{ 76603, 10, -4 },
{ 70689, 10, -4 },
{ 5185, 10, -3 },
{ 55238, 10, -4 },
{ 38632, 10, -4 },
{ 31439, 10, -4 },
{ 36055, 10, -4 },
{ 44305, 10, -4 },
{ 27886, 10, -4 },
{ 29597, 10, -4 },
{ 26454, 10, -4 },
{ 3373, 10, -3 },
{ 90504, 10, -4 },
{ 82438, 10, -4 },
{ 76434, 10, -4 },
{ 102758, 10, -4 },
{ 105915, 10, -4 },
{ 97734, 10, -4 },
{ 2, 10, 0 },
{ 38249, 10, -4 },
{ 5119, 10, -3 },
{ 4691, 10, -3 },
{ 57648, 10, -4 },
{ 87565, 10, -4 },
{ 83231, 10, -4 }
},
y {
{ -5099, 10, -4 },
{ 1605, 10, -4 },
{ -17371, 10, -4 },
{ 27478, 10, -4 },
{ 2321, 10, -4 },
{ -2829, 10, -3 },
{ -6534, 10, -4 },
{ -11803, 10, -4 },
{ 25898, 10, -4 },
{ -12519, 10, -4 },
{ -34977, 10, -4 },
{ 3206, 10, -3 },
{ -51071, 10, -4 },
{ 38555, 10, -4 },
{ -33024, 10, -4 },
{ 47853, 10, -4 },
{ -48024, 10, -4 },
{ 6183, 10, -3 },
{ -63024, 10, -4 },
{ 5996, 10, -3 },
{ 11383, 10, -4 },
{ -9291, 10, -4 },
{ -12398, 10, -4 },
{ -22398, 10, -4 },
{ 15434, 10, -4 },
{ 18826, 10, -4 },
{ -25471, 10, -4 },
{ 25382, 10, -4 },
{ 225, 10, -4 },
{ -22304, 10, -4 },
{ -11456, 10, -4 },
{ -27289, 10, -4 },
{ -20585, 10, -4 },
{ 17798, 10, -4 },
{ -38024, 10, -4 },
{ 41947, 10, -4 },
{ -43024, 10, -4 },
{ 29968, 10, -4 },
{ -48024, 10, -4 },
{ -24238, 10, -4 },
{ 45983, 10, -4 },
{ -53024, 10, -4 },
{ 55925, 10, -4 },
{ -38024, 10, -4 },
{ 57795, 10, -4 },
{ 9789, 10, -4 },
{ -8311, 10, -4 },
{ -15222, 10, -4 },
{ -2852, 10, -3 },
{ 9535, 10, -4 },
{ 16713, 10, -4 },
{ 24032, 10, -4 },
{ -26431, 10, -4 },
{ 2315, 10, -3 },
{ 1077, 10, -4 },
{ 6421, 10, -4 },
{ -27972, 10, -4 },
{ -20398, 10, -4 },
{ -5394, 10, -4 },
{ -953, 10, -3 },
{ -3143, 10, -3 },
{ -32311, 10, -4 },
{ -17476, 10, -4 },
{ -25594, 10, -4 },
{ 1509, 10, -3 },
{ 11835, 10, -4 },
{ -367, 10, -4 },
{ -43024, 10, -4 },
{ 24295, 10, -4 },
{ -29906, 10, -4 },
{ -21726, 10, -4 },
{ -1857, 10, -3 },
{ 25261, 10, -4 },
{ -34924, 10, -4 },
{ 61456, 10, -4 },
{ -66124, 10, -4 },
{ -66124, 10, -4 },
{ 56299, 10, -4 },
{ 66124, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wedge-down,
wavy,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
21,
22,
23,
24,
26,
27,
28,
35,
36,
39,
41
},
aid2 {
5,
35,
37,
36,
38,
37,
39,
38,
41,
35,
44,
36,
45,
42,
44,
43,
45,
2,
29,
7,
6,
34,
11,
12,
39,
41,
42,
43
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 107, 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 17
},
{
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 4
},
{
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 10
},
{
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 '00000371F07BFC02000000000000000000000000000162C589122C58
0000000000005801FE00001E0010882000081CE1970607F0BF4C1710A0410661648080802D1110
A001502028541083580240C8401F44080F0002D30020F030020000000000000000000000000000
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,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopu
rin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-pyrrolidin-1-yl-phosphoryl
]oxymethyl]-4-methoxy-tetrahydrofuran-3-ol"
},
{
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,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopu
rin-9-yl)-2-(hydroxymethyl)-3-oxolanyl]oxy-(1-pyrrolidinyl)phosphoryl]oxymethy
l]-4-methoxy-3-oxolanol"
},
{
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,4R,5R)-5-(6-aminopurin-9-yl)-2-[[
[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-
pyrrolidin-1-ylphosphoryl]oxymethyl]-4-methoxyoxolan-3-ol"
},
{
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,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopu
rin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-pyrrolidin-1-ylphosphoryl]oxymethyl
]-4-methoxyoxolan-3-ol"
},
{
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,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopu
rin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-pyrrolidin-1-yl-phosphoryl]oxymethy
l]-4-methoxy-oxolan-3-ol"
},
{
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,4R,5R)-5-adenin-9-yl-2-[[[(2R,5R)-5-adenin-9-yl-2-meth
ylol-tetrahydrofuran-3-yl]oxy-pyrrolidino-phosphoryl]oxymethyl]-4-methoxy-tetr
ahydrofuran-3-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H34N11O8P/c1-40-20-19(38)15(43-25(20)36-12-33-
18-22(27)29-10-31-24(18)36)8-41-45(39,34-4-2-3-5-34)44-13-6-16(42-14(13)7-37)3
5-11-32-17-21(26)28-9-30-23(17)35/h9-16,19-20,25,37-38H,2-8H2,1H3,(H2,26,28,30
)(H2,27,29,31)/t13?,14-,15-,16-,19?,20-,25-,45?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XPEQRXDIXCQHHS-CJNWDCDYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -23, 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 "647.23294408"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H34N11O8P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "647.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(N4CCCC4)OC5CC(OC5C
O)N6C=NC7=C(N=CN=C76)N)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CO[C@H]1[C@@H](O[C@@H](C1O)COP(=O)(N2CCCC2)OC3C[C@@H](O[C@
@H]3CO)N4C=NC5=C(N=CN=C54)N)N6C=NC7=C(N=CN=C76)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 { 246, 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 "647.23294408"
}
},
count {
heavy-atom 45,
atom-chiral 8,
atom-chiral-def 5,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}