PC-Compounds ::= {
{
id {
id cid 53708587
},
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
},
element {
p,
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
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
},
charge {
{
aid 22,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
12,
12,
14,
17,
19,
20,
22,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
35,
35,
36,
36,
37,
37
},
aid2 {
11,
13,
14,
15,
13,
16,
17,
18,
16,
19,
20,
21,
25,
31,
26,
32,
27,
53,
28,
54,
29,
55,
30,
56,
34,
35,
36,
57,
60,
61,
62,
63,
25,
26,
33,
34,
34,
38,
38,
58,
59,
27,
39,
28,
40,
29,
41,
30,
42,
31,
43,
32,
44,
35,
45,
36,
46,
37,
47,
48,
49,
50,
51,
38,
52
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
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,
double,
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
}
},
stereo {
tetrahedral {
center 22,
above 25,
top 26,
bottom 33,
below 34,
parity any,
type tetrahedral
},
tetrahedral {
center 25,
above 4,
top 22,
bottom 27,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 5,
top 22,
bottom 28,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 6,
top 25,
bottom 29,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 7,
top 30,
bottom 26,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 8,
top 27,
bottom 31,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 9,
top 28,
bottom 32,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 4,
top 29,
bottom 35,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 5,
top 30,
bottom 36,
below 46,
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
},
conformers {
{
x {
{ 48791, 10, -4 },
{ 39106, 10, -4 },
{ 2942, 10, -3 },
{ 76294, 10, -4 },
{ 94268, 10, -4 },
{ 83799, 10, -4 },
{ 117791, 10, -4 },
{ 62255, 10, -4 },
{ 119495, 10, -4 },
{ 111996, 10, -4 },
{ 57779, 10, -4 },
{ 91519, 10, -4 },
{ 39803, 10, -4 },
{ 53175, 10, -4 },
{ 44407, 10, -4 },
{ 38408, 10, -4 },
{ 2913, 10, -3 },
{ 49082, 10, -4 },
{ 20432, 10, -4 },
{ 33804, 10, -4 },
{ 25036, 10, -4 },
{ 93335, 10, -4 },
{ 101996, 10, -4 },
{ 93335, 10, -4 },
{ 83487, 10, -4 },
{ 98335, 10, -4 },
{ 79104, 10, -4 },
{ 108281, 10, -4 },
{ 69201, 10, -4 },
{ 11036, 10, -3 },
{ 67464, 10, -4 },
{ 101699, 10, -4 },
{ 84675, 10, -4 },
{ 101996, 10, -4 },
{ 58477, 10, -4 },
{ 100654, 10, -4 },
{ 84675, 10, -4 },
{ 93335, 10, -4 },
{ 88603, 10, -4 },
{ 89847, 10, -4 },
{ 85303, 10, -4 },
{ 107632, 10, -4 },
{ 63272, 10, -4 },
{ 110684, 10, -4 },
{ 67356, 10, -4 },
{ 95911, 10, -4 },
{ 79306, 10, -4 },
{ 5231, 10, -3 },
{ 56768, 10, -4 },
{ 102154, 10, -4 },
{ 106839, 10, -4 },
{ 79306, 10, -4 },
{ 80513, 10, -4 },
{ 122399, 10, -4 },
{ 56239, 10, -4 },
{ 120143, 10, -4 },
{ 90871, 10, -4 },
{ 87966, 10, -4 },
{ 98705, 10, -4 },
{ 5936, 10, -3 },
{ 26412, 10, -4 },
{ 2, 10, 0 },
{ 39989, 10, -4 }
},
y {
{ 12318, 10, -4 },
{ 26678, 10, -4 },
{ 41037, 10, -4 },
{ -1729, 10, -4 },
{ -24736, 10, -4 },
{ -26495, 10, -4 },
{ -13556, 10, -4 },
{ -23467, 10, -4 },
{ -30495, 10, -4 },
{ -194, 10, -3 },
{ 7935, 10, -4 },
{ -4544, 10, -3 },
{ 16702, 10, -4 },
{ 21307, 10, -4 },
{ 3331, 10, -4 },
{ 36654, 10, -4 },
{ 2598, 10, -3 },
{ 27376, 10, -4 },
{ 45421, 10, -4 },
{ 50025, 10, -4 },
{ 32049, 10, -4 },
{ -694, 10, -3 },
{ 806, 10, -3 },
{ 2306, 10, -3 },
{ -8677, 10, -4 },
{ -15601, 10, -4 },
{ -17666, 10, -4 },
{ -16646, 10, -4 },
{ -16274, 10, -4 },
{ -26427, 10, -4 },
{ -6424, 10, -4 },
{ -31427, 10, -4 },
{ -194, 10, -3 },
{ -194, 10, -3 },
{ -204, 10, -3 },
{ -41373, 10, -4 },
{ 806, 10, -3 },
{ 1306, 10, -3 },
{ -15465, 10, -4 },
{ -16046, 10, -4 },
{ -17557, 10, -4 },
{ -1048, 10, -3 },
{ -14461, 10, -4 },
{ -32619, 10, -4 },
{ -225, 10, -4 },
{ -33649, 10, -4 },
{ -504, 10, -3 },
{ -1392, 10, -4 },
{ -8, 10, -1 },
{ -47388, 10, -4 },
{ -4094, 10, -3 },
{ 1116, 10, -3 },
{ -31752, 10, -4 },
{ -17704, 10, -4 },
{ -21967, 10, -4 },
{ -36661, 10, -4 },
{ -51606, 10, -4 },
{ 2616, 10, -3 },
{ 2616, 10, -3 },
{ 21739, 10, -4 },
{ 20408, 10, -4 },
{ 51606, 10, -4 },
{ 50458, 10, -4 }
},
style {
annotation {
wavy,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
22,
25,
26,
27,
28,
29,
30,
31,
32
},
aid2 {
33,
39,
40,
6,
7,
8,
9,
35,
36
}
}
}
}
}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
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 { 113, 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 18
},
{
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 10
},
{
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 '00000371E0733E030000000000000000000000000001224000002000
00000000000000000000001E00100820000814E18006010003400710A840226674808000010002
000800001800108310020080000E4000071602930000F030020000000000000000000000000000
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-[4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-
5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-1-ium-1-yl]-3,4-dihydro
xy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono 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,3S,4R,5R)-5-[4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-
5-(hydroxymethyl)-2-oxolanyl]-2-oxo-1-pyrimidin-1-iumyl]-3,4-dihydroxy-2-oxola
nyl]methoxy-hydroxyphosphoryl] phosphono 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,3S,4R,5R)-5-[4-amino-1-[
(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxola
n-2-yl]-2-oxopyrimidin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxypho
sphoryl] phosphono 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,3S,4R,5R)-5-[4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-
5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-1-ium-1-yl]-3,4-dihydroxyoxolan-2
-yl]methoxy-hydroxyphosphoryl] phosphono 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,3S,4R,5R)-5-[4-azanyl-1-[(2R,3S,4S,5R)-5-(hydroxymet
hyl)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanylidene-pyrimidin-1-ium-1-yl]-3,4-b
is(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono 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,3S,4R,5R)-5-[4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-
5-methylol-tetrahydrofuran-2-yl]-2-keto-pyrimidin-1-ium-1-yl]-3,4-dihydroxy-te
trahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono 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/C14H24N3O18P3/c15-7-1-2-17(14(23)16-7,12-10(21)8(
19)5(3-18)32-12)13-11(22)9(20)6(33-13)4-31-37(27,28)35-38(29,30)34-36(24,25)26
/h1-2,5-6,8-13,18-22H,3-4H2,(H5-,15,16,23,24,25,26,27,28,29,30)/p+1/t5-,6-,8-,
9-,10+,11-,12-,13-,17?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ACSMAYBGLWJEOT-GCCQTDAMSA-O"
},
{
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 "616.03459695"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H25N3O18P3+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "616.28"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=C[N+](C(=O)N=C1N)(C2C(C(C(O2)CO)O)O)C3C(C(C(O3)COP(=O)(
O)OP(=O)(O)OP(=O)(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=C[N+](C(=O)N=C1N)([C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)[C
@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(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 { 335, 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 "616.03459695"
}
},
count {
heavy-atom 38,
atom-chiral 9,
atom-chiral-def 8,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}