PC-Compounds ::= {
{
id {
id cid 57488511
},
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,
68,
69
},
element {
p,
p,
p,
o,
o,
o,
o,
o,
o,
o,
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,
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,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
12,
13,
14,
16,
17,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
30,
30,
30,
31,
31,
32,
32,
32,
33,
34,
34,
35,
35,
37,
37,
38,
38,
40,
40,
42,
42
},
aid2 {
3,
10,
13,
15,
9,
11,
14,
18,
11,
16,
19,
28,
29,
30,
33,
26,
57,
27,
58,
31,
59,
34,
35,
36,
65,
66,
67,
39,
41,
29,
36,
37,
33,
38,
39,
36,
41,
62,
39,
43,
43,
68,
69,
27,
28,
44,
29,
45,
34,
46,
47,
31,
35,
48,
32,
49,
33,
50,
51,
52,
53,
54,
55,
56,
40,
60,
42,
61,
41,
63,
43,
64
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
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,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 26,
above 6,
top 28,
bottom 27,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 7,
top 29,
bottom 26,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 4,
top 26,
bottom 34,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 4,
top 21,
bottom 27,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 5,
top 31,
bottom 35,
below 48,
parity any,
type tetrahedral
},
tetrahedral {
center 31,
above 8,
top 32,
bottom 30,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 5,
top 22,
bottom 32,
below 52,
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,
66,
67,
68,
69
},
conformers {
{
x {
{ 94677, 10, -4 },
{ 68909, 10, -4 },
{ 84732, 10, -4 },
{ 50298, 10, -4 },
{ 125446, 10, -4 },
{ 3133, 10, -3 },
{ 24608, 10, -4 },
{ 125058, 10, -4 },
{ 63031, 10, -4 },
{ 104623, 10, -4 },
{ 74787, 10, -4 },
{ 59529, 10, -4 },
{ 95723, 10, -4 },
{ 76999, 10, -4 },
{ 93632, 10, -4 },
{ 85778, 10, -4 },
{ 131069, 10, -4 },
{ 60819, 10, -4 },
{ 83687, 10, -4 },
{ 42208, 10, -4 },
{ 42208, 10, -4 },
{ 142659, 10, -4 },
{ 50868, 10, -4 },
{ 148011, 10, -4 },
{ 164953, 10, -4 },
{ 37208, 10, -4 },
{ 34118, 10, -4 },
{ 47208, 10, -4 },
{ 42208, 10, -4 },
{ 120446, 10, -4 },
{ 127137, 10, -4 },
{ 136272, 10, -4 },
{ 135227, 10, -4 },
{ 53086, 10, -4 },
{ 110501, 10, -4 },
{ 50868, 10, -4 },
{ 33548, 10, -4 },
{ 152169, 10, -4 },
{ 14058, 10, -3 },
{ 33548, 10, -4 },
{ 42208, 10, -4 },
{ 159601, 10, -4 },
{ 157522, 10, -4 },
{ 31085, 10, -4 },
{ 29734, 10, -4 },
{ 53332, 10, -4 },
{ 36684, 10, -4 },
{ 117069, 10, -4 },
{ 121148, 10, -4 },
{ 138188, 10, -4 },
{ 142337, 10, -4 },
{ 133623, 10, -4 },
{ 47514, 10, -4 },
{ 54795, 10, -4 },
{ 104928, 10, -4 },
{ 112209, 10, -4 },
{ 33852, 10, -4 },
{ 2, 10, 0 },
{ 129665, 10, -4 },
{ 28179, 10, -4 },
{ 153458, 10, -4 },
{ 56238, 10, -4 },
{ 28179, 10, -4 },
{ 165497, 10, -4 },
{ 101387, 10, -4 },
{ 76351, 10, -4 },
{ 80762, 10, -4 },
{ 17085, 10, -3 },
{ 163664, 10, -4 }
},
y {
{ -24581, 10, -4 },
{ -18581, 10, -4 },
{ -25626, 10, -4 },
{ 6064, 10, -4 },
{ -2192, 10, -3 },
{ -11536, 10, -4 },
{ 9154, 10, -4 },
{ -47794, 10, -4 },
{ -10491, 10, -4 },
{ -23536, 10, -4 },
{ -26672, 10, -4 },
{ 21942, 10, -4 },
{ -34526, 10, -4 },
{ -12704, 10, -4 },
{ -14636, 10, -4 },
{ -35572, 10, -4 },
{ -4436, 10, -4 },
{ -24459, 10, -4 },
{ -15681, 10, -4 },
{ 51942, 10, -4 },
{ 21942, 10, -4 },
{ -17308, 10, -4 },
{ 36942, 10, -4 },
{ -835, 10, -4 },
{ 2766, 10, -4 },
{ -3446, 10, -4 },
{ 6064, 10, -4 },
{ -3446, 10, -4 },
{ 11942, 10, -4 },
{ -30581, 10, -4 },
{ -38012, 10, -4 },
{ -33945, 10, -4 },
{ -23999, 10, -4 },
{ -11536, 10, -4 },
{ -31626, 10, -4 },
{ 26942, 10, -4 },
{ 26942, 10, -4 },
{ -20398, 10, -4 },
{ -7527, 10, -4 },
{ 36942, 10, -4 },
{ 41942, 10, -4 },
{ -13707, 10, -4 },
{ -3926, 10, -4 },
{ -2476, 10, -4 },
{ 168, 10, -3 },
{ -2476, 10, -4 },
{ 14757, 10, -4 },
{ -25381, 10, -4 },
{ -39617, 10, -4 },
{ -39841, 10, -4 },
{ -32656, 10, -4 },
{ -18011, 10, -4 },
{ -14254, 10, -4 },
{ -17496, 10, -4 },
{ -34344, 10, -4 },
{ -37586, 10, -4 },
{ -172, 10, -2 },
{ 5006, 10, -4 },
{ -51942, 10, -4 },
{ 23842, 10, -4 },
{ -26463, 10, -4 },
{ 40042, 10, -4 },
{ 40042, 10, -4 },
{ -15623, 10, -4 },
{ -37048, 10, -4 },
{ -6537, 10, -4 },
{ -39216, 10, -4 },
{ 85, 10, -3 },
{ 883, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wavy,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
21,
21,
22,
22,
23,
23,
24,
24,
26,
27,
28,
29,
30,
31,
33,
37,
38,
40,
42
},
aid2 {
36,
37,
38,
39,
36,
41,
39,
43,
6,
7,
34,
21,
35,
8,
22,
40,
42,
41,
43
}
}
}
}
}
},
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 { 139, 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 17
},
{
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 11
},
{
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 '00000371E07BBE030000000000000000000000000001224000002040
00000000000000000000001E00100820080814E18006010003C00710A840237674808000010002
000800001800508310020080000E40000F17221300C0F030020000000000000000000000000000
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 "[(3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrah
ydrofuran-2-yl]methoxy-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydr
oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]pho
sphinic 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 "[(3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-hydroxy-2-oxola
nyl]methoxy-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxola
nyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphinic 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 "[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-h
ydroxyoxolan-2-yl]methoxy-[[[(2R,3R,4R,5R)-5-(2,4-
dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hy
droxyphosphoryl]phosphinic 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 "[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2
-yl]methoxy-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2
-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphinic 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 "[(3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxi
danyl-oxolan-2-yl]methoxy-[[[(2R,3R,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-
1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-ph
osphoryl]phosphinic 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 "[(3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-hydroxy-tetra
hydrofuran-2-yl]methoxy-[[[(2R,3R,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihy
droxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]p
hosphinic 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/C18H26N5O17P3/c19-11-1-3-22(17(28)20-11)13-5-8(24
)9(38-13)6-37-42(32,33)43(34,35)40-41(30,31)36-7-10-14(26)15(27)16(39-10)23-4-
2-12(25)21-18(23)29/h1-4,8-10,13-16,24,26-27H,5-7H2,(H,30,31)(H,32,33)(H,34,35
)(H2,19,20,28)(H,21,25,29)/t8-,9?,10+,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 "JMJFWNRPDFRRPM-QSIDUXSGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -74, 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 "677.05365537"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H26N5O17P3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "677.3"
},
{
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)P(=O)(O)OP(=O)(O)OCC3C(
C(C(O3)N4C=CC(=O)NC4=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@@H](C(O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)P(=O)(O)OP(=O)
(O)OC[C@@H]3[C@@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=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 { 327, 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 "677.05365537"
}
},
count {
heavy-atom 43,
atom-chiral 7,
atom-chiral-def 6,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}