PC-Compounds ::= {
{
id {
id cid 448477
},
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
},
element {
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
9,
10,
11,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
24,
25,
26,
26
},
aid2 {
6,
7,
8,
26,
10,
11,
12,
26,
20,
21,
18,
35,
19,
36,
22,
41,
27,
44,
45,
20,
23,
24,
23,
28,
38,
24,
25,
27,
28,
28,
42,
43,
19,
20,
29,
21,
30,
31,
22,
32,
33,
34,
25,
37,
27,
39,
40
},
order {
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 4,
top 20,
bottom 19,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 5,
top 18,
bottom 21,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 13,
bottom 18,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 3,
top 19,
bottom 22,
below 32,
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
},
conformers {
{
x {
{ 98781, 10, -4 },
{ 11601, 10, -3 },
{ 73435, 10, -4 },
{ 48055, 10, -4 },
{ 60873, 10, -4 },
{ 90681, 10, -4 },
{ 104645, 10, -4 },
{ 92917, 10, -4 },
{ 4269, 10, -3 },
{ 125138, 10, -4 },
{ 120093, 10, -4 },
{ 111927, 10, -4 },
{ 60812, 10, -4 },
{ 4269, 10, -3 },
{ 60812, 10, -4 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 58055, 10, -4 },
{ 63947, 10, -4 },
{ 63919, 10, -4 },
{ 73452, 10, -4 },
{ 81552, 10, -4 },
{ 5135, 10, -3 },
{ 66648, 10, -4 },
{ 5135, 10, -3 },
{ 106882, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 55231, 10, -4 },
{ 57825, 10, -4 },
{ 57794, 10, -4 },
{ 78972, 10, -4 },
{ 85028, 10, -4 },
{ 771, 10, -2 },
{ 44964, 10, -4 },
{ 6503, 10, -3 },
{ 72848, 10, -4 },
{ 4269, 10, -3 },
{ 110357, 10, -4 },
{ 102429, 10, -4 },
{ 102113, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 130161, 10, -4 },
{ 116458, 10, -4 }
},
y {
{ 2117, 10, -3 },
{ 2295, 10, -3 },
{ 3525, 10, -4 },
{ 8569, 10, -4 },
{ 26148, 10, -4 },
{ 15306, 10, -4 },
{ 13069, 10, -4 },
{ 2927, 10, -3 },
{ -37101, 10, -4 },
{ 18867, 10, -4 },
{ 32079, 10, -4 },
{ 13822, 10, -4 },
{ -9054, 10, -4 },
{ -7101, 10, -4 },
{ -25148, 10, -4 },
{ -22101, 10, -4 },
{ -7101, 10, -4 },
{ 8552, 10, -4 },
{ 16632, 10, -4 },
{ 452, 10, -4 },
{ 13525, 10, -4 },
{ 19389, 10, -4 },
{ -12101, 10, -4 },
{ -17101, 10, -4 },
{ -22101, 10, -4 },
{ 27034, 10, -4 },
{ -27101, 10, -4 },
{ -12101, 10, -4 },
{ 3032, 10, -4 },
{ 17612, 10, -4 },
{ -508, 10, -4 },
{ 10701, 10, -4 },
{ 24523, 10, -4 },
{ 23704, 10, -4 },
{ 13944, 10, -4 },
{ 30748, 10, -4 },
{ -17101, 10, -4 },
{ -901, 10, -4 },
{ 32168, 10, -4 },
{ 31348, 10, -4 },
{ 741, 10, -3 },
{ -10201, 10, -4 },
{ -901, 10, -4 },
{ 22503, 10, -4 },
{ 37101, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
13,
13,
14,
14,
15,
15,
16,
16,
18,
19,
20,
21,
23,
25
},
aid2 {
23,
24,
23,
28,
24,
25,
27,
28,
4,
5,
13,
22,
25,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 76, 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 11
},
{
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 7
},
{
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 6
},
{
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 '00000371E073BC030000000000000000000000000001624000002000
00000000000040018000001E0810082000081CE1960605B017CC1710A8410771748080802D1710
A0015001A8544083580A40C8201E40800F0002D30060F030020000000000000000000000000000
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-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydr
oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]methylphosphonic 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,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydr
oxy-2-oxolanyl]methoxy-hydroxyphosphoryl]methylphosphonic 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,3S,4R,5R)-5-(2-amino-6-o
xo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]me
thylphosphonic 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,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydr
oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic 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,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)
-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic 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,3S,4R,5R)-5-(2-amino-6-keto-3H-purin-9-yl)-3,4-dihyd
roxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]methylphosphonic 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/C11H17N5O10P2/c12-11-14-8-5(9(19)15-11)13-2-16(8)
10-7(18)6(17)4(26-10)1-25-28(23,24)3-27(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,2
3,24)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OCJWYBKRHNXUME-KQYNXXCUSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -56, 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 "441.04506575"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C11H17N5O10P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "441.23"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC2=C(N1C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O)NC(=NC2=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=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O
)O)O)O)NC(=NC2=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 { 239, 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 "441.04506575"
}
},
count {
heavy-atom 28,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}