PC-Compounds ::= {
{
id {
id cid 44415752
},
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
},
element {
p,
p,
o,
o,
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,
5,
6,
6,
7,
7,
8,
8,
9,
10,
12,
13,
14,
15,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
32,
32,
33,
33,
34,
34,
35,
35,
38,
38,
39,
39
},
aid2 {
9,
11,
14,
16,
10,
11,
15,
17,
28,
30,
29,
31,
24,
54,
25,
55,
26,
56,
27,
57,
32,
33,
36,
37,
62,
63,
30,
34,
36,
31,
35,
37,
36,
40,
37,
41,
40,
64,
65,
41,
66,
67,
26,
28,
42,
27,
29,
43,
30,
44,
31,
45,
32,
46,
33,
47,
48,
49,
50,
51,
52,
53,
38,
58,
39,
59,
40,
60,
41,
61
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
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,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 24,
above 5,
top 28,
bottom 26,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 6,
top 29,
bottom 27,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 7,
top 24,
bottom 30,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 8,
top 25,
bottom 31,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 3,
top 32,
bottom 24,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 4,
top 33,
bottom 25,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 3,
top 26,
bottom 18,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 4,
top 27,
bottom 19,
below 49,
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
},
conformers {
{
x {
{ 68909, 10, -4 },
{ 84732, 10, -4 },
{ 50298, 10, -4 },
{ 117192, 10, -4 },
{ 3133, 10, -3 },
{ 111433, 10, -4 },
{ 24608, 10, -4 },
{ 132713, 10, -4 },
{ 63031, 10, -4 },
{ 94677, 10, -4 },
{ 74787, 10, -4 },
{ 59529, 10, -4 },
{ 126327, 10, -4 },
{ 76999, 10, -4 },
{ 85778, 10, -4 },
{ 60819, 10, -4 },
{ 83687, 10, -4 },
{ 42208, 10, -4 },
{ 134988, 10, -4 },
{ 50868, 10, -4 },
{ 143648, 10, -4 },
{ 42208, 10, -4 },
{ 160968, 10, -4 },
{ 37208, 10, -4 },
{ 115501, 10, -4 },
{ 34118, 10, -4 },
{ 125282, 10, -4 },
{ 47208, 10, -4 },
{ 110501, 10, -4 },
{ 42208, 10, -4 },
{ 126327, 10, -4 },
{ 53086, 10, -4 },
{ 100555, 10, -4 },
{ 33548, 10, -4 },
{ 143648, 10, -4 },
{ 50868, 10, -4 },
{ 134988, 10, -4 },
{ 33548, 10, -4 },
{ 152308, 10, -4 },
{ 42208, 10, -4 },
{ 152308, 10, -4 },
{ 31085, 10, -4 },
{ 109309, 10, -4 },
{ 33148, 10, -4 },
{ 123677, 10, -4 },
{ 53332, 10, -4 },
{ 108279, 10, -4 },
{ 36684, 10, -4 },
{ 126003, 10, -4 },
{ 47514, 10, -4 },
{ 54795, 10, -4 },
{ 94983, 10, -4 },
{ 102264, 10, -4 },
{ 33852, 10, -4 },
{ 115077, 10, -4 },
{ 2, 10, 0 },
{ 131424, 10, -4 },
{ 28179, 10, -4 },
{ 143648, 10, -4 },
{ 28179, 10, -4 },
{ 157677, 10, -4 },
{ 76351, 10, -4 },
{ 80762, 10, -4 },
{ 36839, 10, -4 },
{ 47578, 10, -4 },
{ 166338, 10, -4 },
{ 160968, 10, -4 }
},
y {
{ -15508, 10, -4 },
{ -22552, 10, -4 },
{ 9138, 10, -4 },
{ -35983, 10, -4 },
{ -8463, 10, -4 },
{ -10756, 10, -4 },
{ 12228, 10, -4 },
{ -1528, 10, -3 },
{ -7417, 10, -4 },
{ -21507, 10, -4 },
{ -23598, 10, -4 },
{ 25016, 10, -4 },
{ -51916, 10, -4 },
{ -963, 10, -3 },
{ -32498, 10, -4 },
{ -21385, 10, -4 },
{ -12607, 10, -4 },
{ 25016, 10, -4 },
{ -36916, 10, -4 },
{ 40016, 10, -4 },
{ -51916, 10, -4 },
{ 55016, 10, -4 },
{ -51916, 10, -4 },
{ -372, 10, -4 },
{ -19892, 10, -4 },
{ 9138, 10, -4 },
{ -21971, 10, -4 },
{ -372, 10, -4 },
{ -28552, 10, -4 },
{ 15016, 10, -4 },
{ -31916, 10, -4 },
{ -8463, 10, -4 },
{ -29597, 10, -4 },
{ 30016, 10, -4 },
{ -31916, 10, -4 },
{ 30016, 10, -4 },
{ -46916, 10, -4 },
{ 40016, 10, -4 },
{ -36916, 10, -4 },
{ 45016, 10, -4 },
{ -46916, 10, -4 },
{ 597, 10, -4 },
{ -19567, 10, -4 },
{ 15262, 10, -4 },
{ -15982, 10, -4 },
{ 597, 10, -4 },
{ -3434, 10, -3 },
{ 17831, 10, -4 },
{ -38108, 10, -4 },
{ -1118, 10, -3 },
{ -14422, 10, -4 },
{ -32315, 10, -4 },
{ -35557, 10, -4 },
{ -14126, 10, -4 },
{ -574, 10, -3 },
{ 808, 10, -3 },
{ -9215, 10, -4 },
{ 26916, 10, -4 },
{ -25716, 10, -4 },
{ 43116, 10, -4 },
{ -33816, 10, -4 },
{ -3464, 10, -4 },
{ -36142, 10, -4 },
{ 58116, 10, -4 },
{ 58116, 10, -4 },
{ -48816, 10, -4 },
{ -58116, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
18,
18,
19,
19,
20,
20,
21,
21,
24,
25,
26,
27,
28,
29,
30,
31,
34,
35,
38,
39
},
aid2 {
34,
36,
35,
37,
36,
40,
37,
41,
5,
6,
7,
8,
32,
33,
18,
19,
38,
39,
40,
41
}
}
}
}
}
},
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 { 118, 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 15
},
{
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 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
00000000000000000000001E00100820000814E18006010003400710A840226674808000010002
000800001800108310020080000E4000071602130000F030020000000000000000000000000000
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 "[[(2S,3R,4S,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihyd
roxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
[(2S,3R,4S,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran
-2-yl]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 "[[(2S,3R,4S,5S)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydr
oxy-2-oxolanyl]methoxy-hydroxyphosphoryl]
[(2S,3R,4S,5S)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methy
l 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 "[[(2S,3R,4S,5S)-5-(4-amino-2-o
xopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,
4-dihydroxyoxolan-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 "[[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydr
oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methy
l 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 "[[(2S,3R,4S,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl
)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]
[(2S,3R,4S,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)o
xolan-2-yl]methyl 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 "[[(2S,3R,4S,5S)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihy
droxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
[(2S,3R,4S,5S)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofura
n-2-yl]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/C18H26N6O15P2/c19-9-1-3-23(17(29)21-9)15-13(27)11
(25)7(37-15)5-35-40(31,32)39-41(33,34)36-6-8-12(26)14(28)16(38-8)24-4-2-10(20)
22-18(24)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H2,19,21,29)(H2,20,
22,30)/t7-,8-,11-,12-,13-,14-,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 "FAEUSGDAGWUSHR-YTVXJRITSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -76, 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 "628.09313814"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H26N6O15P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "628.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O
3)N4C=CC(=NC4=O)N)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 "C1=CN(C(=O)N=C1N)[C@@H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)OP
(=O)(O)OC[C@H]3[C@@H]([C@@H]([C@H](O3)N4C=CC(=NC4=O)N)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 { 319, 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 "628.09313814"
}
},
count {
heavy-atom 41,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}