PC-Compounds ::= {
{
id {
id cid 10919227
},
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
},
element {
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
11,
12,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
33,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41
},
aid2 {
7,
10,
11,
13,
9,
10,
12,
14,
23,
24,
21,
56,
22,
57,
26,
59,
29,
27,
60,
30,
69,
72,
23,
31,
32,
25,
28,
53,
32,
33,
31,
35,
34,
36,
61,
34,
35,
22,
23,
42,
24,
43,
44,
29,
45,
26,
30,
46,
27,
47,
28,
48,
49,
50,
51,
52,
54,
55,
33,
58,
34,
64,
37,
62,
63,
38,
65,
66,
39,
67,
68,
40,
70,
71,
41,
73,
74,
75,
76,
77
},
order {
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,
double,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 4,
top 23,
bottom 22,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 5,
top 21,
bottom 24,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 3,
top 15,
bottom 21,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 3,
top 22,
bottom 29,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 16,
top 26,
bottom 30,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 6,
top 27,
bottom 25,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 8,
top 28,
bottom 26,
below 48,
parity counterclockwise,
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
},
conformers {
{
x {
{ 102072, 10, -4 },
{ 119301, 10, -4 },
{ 76726, 10, -4 },
{ 51346, 10, -4 },
{ 64164, 10, -4 },
{ 141016, 10, -4 },
{ 93972, 10, -4 },
{ 162649, 10, -4 },
{ 128429, 10, -4 },
{ 110172, 10, -4 },
{ 107936, 10, -4 },
{ 123384, 10, -4 },
{ 96208, 10, -4 },
{ 115218, 10, -4 },
{ 64103, 10, -4 },
{ 154327, 10, -4 },
{ 64103, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 61346, 10, -4 },
{ 67238, 10, -4 },
{ 6721, 10, -3 },
{ 76743, 10, -4 },
{ 145658, 10, -4 },
{ 14772, 10, -3 },
{ 157664, 10, -4 },
{ 161747, 10, -4 },
{ 84843, 10, -4 },
{ 13653, 10, -3 },
{ 54641, 10, -4 },
{ 69939, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 58541, 10, -4 },
{ 61116, 10, -4 },
{ 61085, 10, -4 },
{ 82262, 10, -4 },
{ 145344, 10, -4 },
{ 149932, 10, -4 },
{ 154278, 10, -4 },
{ 167111, 10, -4 },
{ 1654, 10, -2 },
{ 88319, 10, -4 },
{ 80391, 10, -4 },
{ 154986, 10, -4 },
{ 140005, 10, -4 },
{ 132077, 10, -4 },
{ 48255, 10, -4 },
{ 68321, 10, -4 },
{ 76139, 10, -4 },
{ 142922, 10, -4 },
{ 168849, 10, -4 },
{ 5135, 10, -3 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 31951, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 105404, 10, -4 },
{ 30781, 10, -4 },
{ 34766, 10, -4 },
{ 119748, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 262, 10, -2 }
},
y {
{ 4367, 10, -3 },
{ 4545, 10, -3 },
{ 26025, 10, -4 },
{ 31069, 10, -4 },
{ 48648, 10, -4 },
{ 25943, 10, -4 },
{ 37806, 10, -4 },
{ 23632, 10, -4 },
{ 41367, 10, -4 },
{ 49534, 10, -4 },
{ 35569, 10, -4 },
{ 54579, 10, -4 },
{ 5177, 10, -3 },
{ 36322, 10, -4 },
{ 13446, 10, -4 },
{ 48133, 10, -4 },
{ -2648, 10, -4 },
{ 15399, 10, -4 },
{ -14601, 10, -4 },
{ 399, 10, -4 },
{ 31052, 10, -4 },
{ 39132, 10, -4 },
{ 22952, 10, -4 },
{ 36025, 10, -4 },
{ 43148, 10, -4 },
{ 33363, 10, -4 },
{ 323, 10, -2 },
{ 41429, 10, -4 },
{ 41889, 10, -4 },
{ 47231, 10, -4 },
{ 10399, 10, -4 },
{ 5399, 10, -4 },
{ 399, 10, -4 },
{ -4601, 10, -4 },
{ 10399, 10, -4 },
{ -19601, 10, -4 },
{ -29601, 10, -4 },
{ -34601, 10, -4 },
{ -44601, 10, -4 },
{ -49601, 10, -4 },
{ -59601, 10, -4 },
{ 36581, 10, -4 },
{ 40112, 10, -4 },
{ 21992, 10, -4 },
{ 33201, 10, -4 },
{ 4934, 10, -3 },
{ 27571, 10, -4 },
{ 27106, 10, -4 },
{ 3832, 10, -3 },
{ 46438, 10, -4 },
{ 47023, 10, -4 },
{ 46204, 10, -4 },
{ 54298, 10, -4 },
{ 52365, 10, -4 },
{ 51546, 10, -4 },
{ 36444, 10, -4 },
{ 53248, 10, -4 },
{ 5399, 10, -4 },
{ 20043, 10, -4 },
{ 23621, 10, -4 },
{ -17701, 10, -4 },
{ -13775, 10, -4 },
{ -20678, 10, -4 },
{ 13499, 10, -4 },
{ -35427, 10, -4 },
{ -28524, 10, -4 },
{ -28775, 10, -4 },
{ -35678, 10, -4 },
{ 2991, 10, -3 },
{ -50427, 10, -4 },
{ -43524, 10, -4 },
{ 59601, 10, -4 },
{ -43775, 10, -4 },
{ -50678, 10, -4 },
{ -59601, 10, -4 },
{ -65801, 10, -4 },
{ -59601, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
15,
15,
17,
17,
18,
18,
20,
20,
21,
22,
23,
24,
25,
26,
27,
31,
33
},
aid2 {
31,
32,
32,
33,
31,
35,
34,
35,
4,
5,
15,
29,
30,
6,
8,
33,
34
}
}
}
}
}
},
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 { 943, 10, 0 }
},
{
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 8
},
{
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 15
},
{
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 '00000371F07BBC03000000000000000000000000000162C480002C00
0000000000005801F800001E0010082000083CE1970607F0BFCC1710A0410661648080802D1110
A00150A028541083580240C8401E44080F1002D30021F030020000000000000000000000000000
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)-3,4-dihydroxypyrrolidin-2-yl]methoxy-hydroxy-
phosphoryl]
[(2R,3S,4R,5R)-5-[6-(hexylamino)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-y
l]methyl 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 "[[(2R,3R,4S)-3,4-dihydroxy-2-pyrrolidinyl]methoxy-hydroxyp
hosphoryl]
[(2R,3S,4R,5R)-5-[6-(hexylamino)-9-purinyl]-3,4-dihydroxy-2-oxolanyl]methyl
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 "[[(2R,3R,4S)-3,4-dihydroxypyrrolidin-
2-yl]methoxy-hydroxyphosphoryl]
[(2R,3S,4R,5R)-5-[6-(hexylamino)purin-9-yl]-3,4-d
ihydroxyoxolan-2-yl]methyl 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 "[[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methoxy-hydroxyp
hosphoryl]
[(2R,3S,4R,5R)-5-[6-(hexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl
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 "[[(2R,3R,4S)-3,4-bis(oxidanyl)pyrrolidin-2-yl]methoxy-oxid
anyl-phosphoryl]
[(2R,3S,4R,5R)-5-[6-(hexylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]meth
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 "[[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methoxy-hydroxy-
phosphoryl]
[(2R,3S,4R,5R)-5-[6-(hexylamino)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-y
l]methyl 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/C21H36N6O12P2/c1-2-3-4-5-6-22-19-15-20(25-10-24-1
9)27(11-26-15)21-18(31)17(30)14(38-21)9-37-41(34,35)39-40(32,33)36-8-12-16(29)
13(28)7-23-12/h10-14,16-18,21,23,28-31H,2-9H2,1H3,(H,32,33)(H,34,35)(H,22,24,2
5)/t12-,13+,14-,16-,17-,18-,21-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "TYAICSRXCOZKDA-JMZVBCRGSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -52, 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 "626.18664460"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H36N6O12P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "626.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)
OCC4C(C(CN4)O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C
OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H](CN4)O)O)O)O"
},
{
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 { 26, 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 "626.18664460"
}
},
count {
heavy-atom 41,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}