PC-Compounds ::= {
{
id {
id cid 44330014
},
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
},
element {
p,
p,
o,
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,
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,
6,
7,
7,
8,
9,
11,
12,
13,
14,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
36,
36,
37,
37
},
aid2 {
5,
6,
9,
10,
8,
13,
14,
15,
23,
27,
28,
29,
22,
30,
26,
54,
31,
58,
34,
35,
64,
65,
25,
32,
34,
27,
33,
35,
34,
38,
35,
39,
38,
60,
61,
39,
62,
63,
23,
24,
40,
31,
41,
27,
42,
43,
26,
29,
44,
28,
45,
46,
30,
47,
48,
49,
50,
51,
52,
53,
36,
55,
37,
56,
38,
57,
39,
59
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 22,
above 5,
top 23,
bottom 24,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 3,
top 22,
bottom 31,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 16,
top 29,
bottom 26,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 7,
top 28,
bottom 25,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 3,
top 17,
bottom 24,
below 46,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 4,
top 26,
bottom 30,
below 47,
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
},
conformers {
{
x {
{ 3914, 10, -3 },
{ 71485, 10, -4 },
{ 48157, 10, -4 },
{ 56829, 10, -4 },
{ 33262, 10, -4 },
{ 45018, 10, -4 },
{ 34228, 10, -4 },
{ 64053, 10, -4 },
{ 4723, 10, -3 },
{ 3105, 10, -3 },
{ 69149, 10, -4 },
{ 2, 10, 0 },
{ 78916, 10, -4 },
{ 78176, 10, -4 },
{ 64794, 10, -4 },
{ 51829, 10, -4 },
{ 36942, 10, -4 },
{ 60489, 10, -4 },
{ 25352, 10, -4 },
{ 51829, 10, -4 },
{ 30705, 10, -4 },
{ 3733, 10, -3 },
{ 47111, 10, -4 },
{ 3233, 10, -3 },
{ 51829, 10, -4 },
{ 43738, 10, -4 },
{ 39021, 10, -4 },
{ 46829, 10, -4 },
{ 59919, 10, -4 },
{ 40951, 10, -4 },
{ 54543, 10, -4 },
{ 43168, 10, -4 },
{ 44374, 10, -4 },
{ 60489, 10, -4 },
{ 27431, 10, -4 },
{ 43168, 10, -4 },
{ 42294, 10, -4 },
{ 51829, 10, -4 },
{ 32784, 10, -4 },
{ 31138, 10, -4 },
{ 529, 10, -2 },
{ 27314, 10, -4 },
{ 28181, 10, -4 },
{ 46304, 10, -4 },
{ 42769, 10, -4 },
{ 33032, 10, -4 },
{ 49643, 10, -4 },
{ 65583, 10, -4 },
{ 63019, 10, -4 },
{ 36644, 10, -4 },
{ 35811, 10, -4 },
{ 57454, 10, -4 },
{ 49657, 10, -4 },
{ 2962, 10, -3 },
{ 37799, 10, -4 },
{ 5027, 10, -3 },
{ 37799, 10, -4 },
{ 52895, 10, -4 },
{ 46902, 10, -4 },
{ 46459, 10, -4 },
{ 57198, 10, -4 },
{ 35312, 10, -4 },
{ 24808, 10, -4 },
{ 84813, 10, -4 },
{ 7626, 10, -3 }
},
y {
{ -3606, 10, -4 },
{ -12618, 10, -4 },
{ -32856, 10, -4 },
{ 2171, 10, -3 },
{ -11696, 10, -4 },
{ 4484, 10, -4 },
{ 3431, 10, -3 },
{ -1931, 10, -3 },
{ -9484, 10, -4 },
{ 2272, 10, -4 },
{ 47098, 10, -4 },
{ -43104, 10, -4 },
{ -5927, 10, -4 },
{ -2005, 10, -3 },
{ -5187, 10, -4 },
{ 47098, 10, -4 },
{ -46705, 10, -4 },
{ 62098, 10, -4 },
{ -59577, 10, -4 },
{ 77098, 10, -4 },
{ -76049, 10, -4 },
{ -20832, 10, -4 },
{ -22911, 10, -4 },
{ -29492, 10, -4 },
{ 37098, 10, -4 },
{ 3122, 10, -3 },
{ -36924, 10, -4 },
{ 2171, 10, -3 },
{ 3122, 10, -3 },
{ 13619, 10, -4 },
{ -1622, 10, -3 },
{ 52098, 10, -4 },
{ -53396, 10, -4 },
{ 52098, 10, -4 },
{ -49795, 10, -4 },
{ 62098, 10, -4 },
{ -63178, 10, -4 },
{ 67098, 10, -4 },
{ -66268, 10, -4 },
{ -20507, 10, -4 },
{ -25133, 10, -4 },
{ -25848, 10, -4 },
{ -341, 10, -2 },
{ 39913, 10, -4 },
{ 37344, 10, -4 },
{ -38528, 10, -4 },
{ 16185, 10, -4 },
{ 28698, 10, -4 },
{ 3659, 10, -3 },
{ 18079, 10, -4 },
{ 10152, 10, -4 },
{ -10745, 10, -4 },
{ -12402, 10, -4 },
{ 30162, 10, -4 },
{ 48998, 10, -4 },
{ -5148, 10, -3 },
{ 65198, 10, -4 },
{ -6962, 10, -4 },
{ -67326, 10, -4 },
{ 80198, 10, -4 },
{ 80198, 10, -4 },
{ -80198, 10, -4 },
{ -77965, 10, -4 },
{ -7843, 10, -4 },
{ -25946, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wavy,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
16,
17,
17,
18,
18,
19,
19,
22,
23,
25,
26,
27,
28,
32,
33,
36,
37
},
aid2 {
32,
34,
33,
35,
34,
38,
35,
39,
5,
31,
16,
7,
17,
30,
36,
37,
38,
39
}
}
}
}
}
},
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 { 12, 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 13
},
{
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 6
},
{
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 '00000371E07BBC030000000000000000000000000001224000002040
00000000000000000000001E0010082000083CE18006010003400710A840226674808000010002
000800001800108310020080000F4000071602130000B030020000000000000000000000000000
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)-4-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tet
rahydrofuran-2-yl]methyl
[(2R,3R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-(phosphonooxymethyl)tetrahydrofur
an-3-yl] 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)-4-(4-amino-2-oxo-1-pyrimidinyl)-3-hydroxy-2-ox
olanyl]methyl
[(2R,3R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-(phosphonooxymethyl)-3-oxolanyl]
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)-4-(4-amino-2-oxopyrimidin
-1-yl)-3-hydroxyoxolan-2-yl]methyl
[(2R,3R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)
oxolan-3-yl] 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)-4-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxola
n-2-yl]methyl
[(2R,3R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]
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)-4-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-
oxidanyl-oxolan-2-yl]methyl
[(2R,3R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(phosphonooxymethyl)ox
olan-3-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)-4-(4-amino-2-keto-pyrimidin-1-yl)-3-hydroxy-te
trahydrofuran-2-yl]methyl
[(2R,3R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-(phosphonooxymethyl)tetrahydrofu
ran-3-yl] 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/C18H26N6O13P2/c19-13-1-3-23(17(26)21-13)9-6-33-12
(16(9)25)8-35-39(31,32)37-10-5-15(24-4-2-14(20)22-18(24)27)36-11(10)7-34-38(28
,29)30/h1-4,9-12,15-16,25H,5-8H2,(H,31,32)(H2,19,21,26)(H2,20,22,27)(H2,28,29,
30)/t9-,10+,11+,12+,15?,16+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GDBBIZDJHJJKFU-UFQINKISSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -61, 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 "596.10330890"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H26N6O13P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "596.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)OP(=O)(O)OCC3C(C(CO3)
N4C=CC(=NC4=O)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 "C1[C@H]([C@H](OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)OP(=O)(O)OC[C
@@H]3[C@@H]([C@H](CO3)N4C=CC(=NC4=O)N)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 { 279, 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 "596.10330890"
}
},
count {
heavy-atom 39,
atom-chiral 6,
atom-chiral-def 5,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}