PC-Compounds ::= {
{
id {
id cid 17473
},
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
},
element {
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
9,
10,
10,
11,
11,
13,
13,
14,
15,
16,
17,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
32,
34,
34,
36,
36
},
aid2 {
7,
12,
16,
18,
8,
12,
17,
19,
25,
26,
31,
32,
23,
49,
24,
50,
30,
31,
27,
52,
28,
53,
29,
54,
35,
57,
33,
35,
58,
59,
37,
26,
33,
34,
33,
37,
55,
24,
25,
38,
26,
39,
30,
40,
41,
28,
29,
42,
31,
43,
32,
44,
45,
46,
47,
35,
48,
36,
51,
37,
56
},
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,
double,
double,
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,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 23,
above 5,
top 24,
bottom 25,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 6,
top 26,
bottom 23,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 3,
top 23,
bottom 30,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 3,
top 21,
bottom 24,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 9,
top 29,
bottom 28,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 10,
top 31,
bottom 27,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 11,
top 27,
bottom 32,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 4,
top 28,
bottom 8,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 4,
top 29,
bottom 35,
below 48,
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
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 90327, 10, -4 },
{ 45981, 10, -4 },
{ 100497, 10, -4 },
{ 115054, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 119999, 10, -4 },
{ 2, 10, 0 },
{ 66962, 10, -4 },
{ 73301, 10, -4 },
{ 76962, 10, -4 },
{ 53301, 10, -4 },
{ 116378, 10, -4 },
{ 104176, 10, -4 },
{ 118189, 10, -4 },
{ 98418, 10, -4 },
{ 105109, 10, -4 },
{ 89282, 10, -4 },
{ 100109, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 114121, 10, -4 },
{ 98298, 10, -4 },
{ 2866, 10, -3 },
{ 102366, 10, -4 },
{ 112311, 10, -4 },
{ 104406, 10, -4 },
{ 108486, 10, -4 },
{ 84082, 10, -4 },
{ 1063, 10, -2 },
{ 40611, 10, -4 },
{ 54641, 10, -4 },
{ 31951, 10, -4 },
{ 78501, 10, -4 },
{ 74516, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 106393, 10, -4 },
{ 117576, 10, -4 },
{ 92132, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 2866, 10, -3 },
{ 124355, 10, -4 },
{ 98721, 10, -4 },
{ 23291, 10, -4 },
{ 60762, 10, -4 },
{ 76401, 10, -4 }
},
y {
{ -5233, 10, -4 },
{ -20233, 10, -4 },
{ 24712, 10, -4 },
{ -30233, 10, -4 },
{ 918, 10, -4 },
{ 17086, 10, -4 },
{ -233, 10, -4 },
{ -30233, 10, -4 },
{ -60233, 10, -4 },
{ -50233, 10, -4 },
{ -50233, 10, -4 },
{ -10233, 10, -4 },
{ -20233, 10, -4 },
{ 28882, 10, -4 },
{ -35233, 10, -4 },
{ 3427, 10, -4 },
{ -20233, 10, -4 },
{ -13893, 10, -4 },
{ -20233, 10, -4 },
{ 63333, 10, -4 },
{ 35927, 10, -4 },
{ 46108, 10, -4 },
{ 107, 10, -2 },
{ 18131, 10, -4 },
{ 14767, 10, -4 },
{ 26791, 10, -4 },
{ -50233, 10, -4 },
{ -45233, 10, -4 },
{ -45233, 10, -4 },
{ 9767, 10, -4 },
{ -35233, 10, -4 },
{ -35233, 10, -4 },
{ 36972, 10, -4 },
{ 44017, 10, -4 },
{ -30233, 10, -4 },
{ 53152, 10, -4 },
{ 54198, 10, -4 },
{ 9095, 10, -4 },
{ 23331, 10, -4 },
{ 18144, 10, -4 },
{ 27116, 10, -4 },
{ -53333, 10, -4 },
{ -51433, 10, -4 },
{ -42133, 10, -4 },
{ 15593, 10, -4 },
{ 869, 10, -3 },
{ -29033, 10, -4 },
{ -29033, 10, -4 },
{ -998, 10, -4 },
{ 11422, 10, -4 },
{ 43369, 10, -4 },
{ -63333, 10, -4 },
{ -47133, 10, -4 },
{ -56433, 10, -4 },
{ 46756, 10, -4 },
{ 58168, 10, -4 },
{ -17133, 10, -4 },
{ 3427, 10, -4 },
{ -25602, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic
},
aid1 {
21,
21,
22,
22,
23,
24,
25,
26,
27,
28,
29,
31,
32,
34,
36
},
aid2 {
33,
34,
33,
37,
5,
6,
30,
21,
9,
10,
11,
8,
35,
36,
37
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 104, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 9
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 9
},
{
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 "2021.10.14"
},
value binary '00000371E0733E030000000000000000000000000001200000002440
00000000000000000000001E00100820000814F18007010803C00710884021D658828000000002
000800014800409310160080040E40000F37221700C1FA7C064000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-
1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydrox
y-phosphoryl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimid
inyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl
]oxy-3,4,5-trihydroxy-2-oxanecarboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S,3S,4S,5R,6R)-6-[[[(
2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihyd
roxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trih
ydroxyoxane-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-
1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl
]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylide
ne)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]ox
y-oxidanyl-phosphoryl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin
-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydro
xy-phosphoryl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(1
9)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1
-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9
-,10-,11+,12-,14-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HDYANYHVCAPMJV-LXQIFKJMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -64, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "580.03428585"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H22N2O18P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "580.28"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(
O3)C(=O)O)O)O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP
(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)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 "2021.10.14"
},
value fval { 309, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "580.03428585"
}
},
count {
heavy-atom 37,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}