PC-Compounds ::= {
{
id {
id cid 70681877
},
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
},
element {
p,
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,
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,
3,
3,
4,
4,
5,
5,
6,
7,
8,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
21,
22,
23,
25,
25,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
7,
8,
9,
25,
17,
18,
15,
37,
16,
38,
19,
23,
23,
27,
28,
17,
20,
21,
21,
22,
20,
26,
24,
26,
24,
43,
44,
16,
17,
31,
18,
32,
33,
19,
34,
35,
36,
22,
39,
24,
25,
40,
41,
42,
29,
45,
46,
30,
47,
48,
49,
50,
51,
52,
53,
54
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
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
}
},
stereo {
tetrahedral {
center 15,
above 3,
top 17,
bottom 16,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 15,
bottom 18,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 10,
bottom 15,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 16,
bottom 19,
below 34,
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
},
conformers {
{
x {
{ 10198, 10, -3 },
{ 59405, 10, -4 },
{ 34026, 10, -4 },
{ 46844, 10, -4 },
{ 76651, 10, -4 },
{ 83724, 10, -4 },
{ 110081, 10, -4 },
{ 107844, 10, -4 },
{ 96116, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 44026, 10, -4 },
{ 49917, 10, -4 },
{ 49889, 10, -4 },
{ 59422, 10, -4 },
{ 67523, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 84752, 10, -4 },
{ 2866, 10, -3 },
{ 9388, 10, -3 },
{ 2, 10, 0 },
{ 119209, 10, -4 },
{ 103761, 10, -4 },
{ 127309, 10, -4 },
{ 109625, 10, -4 },
{ 4122, 10, -3 },
{ 54309, 10, -4 },
{ 54266, 10, -4 },
{ 64942, 10, -4 },
{ 70999, 10, -4 },
{ 6307, 10, -3 },
{ 30935, 10, -4 },
{ 51, 10, -1 },
{ 58819, 10, -4 },
{ 90404, 10, -4 },
{ 98332, 10, -4 },
{ 14631, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 115733, 10, -4 },
{ 123662, 10, -4 },
{ 98627, 10, -4 },
{ 99446, 10, -4 },
{ 130945, 10, -4 },
{ 132332, 10, -4 },
{ 123674, 10, -4 },
{ 104603, 10, -4 },
{ 11326, 10, -3 },
{ 114647, 10, -4 }
},
y {
{ 27492, 10, -4 },
{ 8067, 10, -4 },
{ 13111, 10, -4 },
{ 3069, 10, -3 },
{ 19848, 10, -4 },
{ 35659, 10, -4 },
{ 33356, 10, -4 },
{ 19392, 10, -4 },
{ 35593, 10, -4 },
{ -4512, 10, -4 },
{ -20606, 10, -4 },
{ -2559, 10, -4 },
{ -17559, 10, -4 },
{ -32559, 10, -4 },
{ 13094, 10, -4 },
{ 21174, 10, -4 },
{ 4994, 10, -4 },
{ 18067, 10, -4 },
{ 23931, 10, -4 },
{ -7559, 10, -4 },
{ -12559, 10, -4 },
{ -17559, 10, -4 },
{ 25712, 10, -4 },
{ -22559, 10, -4 },
{ 21629, 10, -4 },
{ -7559, 10, -4 },
{ 29273, 10, -4 },
{ 10264, 10, -4 },
{ 35137, 10, -4 },
{ 2163, 10, -4 },
{ 18623, 10, -4 },
{ 2555, 10, -3 },
{ 602, 10, -4 },
{ 15243, 10, -4 },
{ 29065, 10, -4 },
{ 28246, 10, -4 },
{ 18486, 10, -4 },
{ 3529, 10, -3 },
{ -12559, 10, -4 },
{ 16495, 10, -4 },
{ 17314, 10, -4 },
{ -4459, 10, -4 },
{ -35659, 10, -4 },
{ -35659, 10, -4 },
{ 24139, 10, -4 },
{ 24959, 10, -4 },
{ 1374, 10, -3 },
{ 5811, 10, -4 },
{ 30115, 10, -4 },
{ 38773, 10, -4 },
{ 40159, 10, -4 },
{ -1472, 10, -4 },
{ -2859, 10, -4 },
{ 5799, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
11,
12,
12,
13,
13,
15,
16,
17,
18,
20,
22
},
aid2 {
20,
21,
21,
22,
20,
26,
24,
26,
3,
4,
10,
19,
22,
24
}
}
}
}
}
},
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 { 635, 10, 0 }
},
{
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 12
},
{
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 3
},
{
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 '00000371E07BBC020000000000000000000000000001624000002C00
0000000000005801F800001E0810082000081CE9970607F8BF4C1710A84106F16C8080802D1110
A001502028541083580240C8401E44080F0002D30020F0300A0000000000000000000000000000
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-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahy
drofuran-2-yl]methyl 2-diethoxyphosphorylacetate"
},
{
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 "2-diethoxyphosphorylacetic acid
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl ester"
},
{
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-(6-aminopurin
-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-diethoxyphosphorylacetate"
},
{
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-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2
-yl]methyl 2-diethoxyphosphorylacetate"
},
{
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-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxol
an-2-yl]methyl 2-diethoxyphosphorylethanoate"
},
{
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 "2-diethoxyphosphorylacetic acid
[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H24N5O8P/c1-3-27-30(25,28-4-2)6-10(22)26-5-9-1
2(23)13(24)16(29-9)21-8-20-11-14(17)18-7-19-15(11)21/h7-9,12-13,16,23-24H,3-6H
2,1-2H3,(H2,17,18,19)/t9-,12-,13-,16-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SNXXVFPTFKZOMU-RVXWVPLUSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -1, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "445.13624974"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H24N5O8P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "445.36"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOP(=O)(CC(=O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O)OCC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOP(=O)(CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=
CN=C32)N)O)O)OCC"
},
{
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 { 181, 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 "445.13624974"
}
},
count {
heavy-atom 30,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}