PC-Compounds ::= {
{
id {
id cid 70332330
},
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
},
element {
p,
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
4,
4,
5,
5,
6,
7,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
18,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
27,
27,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
3,
6,
7,
8,
14,
16,
13,
15,
36,
17,
18,
21,
49,
19,
26,
16,
19,
20,
19,
26,
47,
14,
15,
30,
17,
31,
16,
32,
33,
34,
35,
22,
23,
24,
25,
37,
27,
28,
29,
38,
39,
40,
41,
42,
43,
44,
45,
46,
26,
48,
50,
51,
52,
53,
54,
55,
56,
57,
58
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 3,
top 14,
bottom 15,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 13,
bottom 17,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 13,
bottom 16,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 11,
bottom 15,
below 33,
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
},
conformers {
{
x {
{ 35398, 10, -4 },
{ 50298, 10, -4 },
{ 3133, 10, -3 },
{ 24608, 10, -4 },
{ 63031, 10, -4 },
{ 39465, 10, -4 },
{ 26262, 10, -4 },
{ 44533, 10, -4 },
{ 59529, 10, -4 },
{ 42208, 10, -4 },
{ 42208, 10, -4 },
{ 50868, 10, -4 },
{ 37208, 10, -4 },
{ 47208, 10, -4 },
{ 34118, 10, -4 },
{ 42208, 10, -4 },
{ 53086, 10, -4 },
{ 68909, 10, -4 },
{ 50868, 10, -4 },
{ 33548, 10, -4 },
{ 33587, 10, -4 },
{ 74787, 10, -4 },
{ 76999, 10, -4 },
{ 60819, 10, -4 },
{ 33548, 10, -4 },
{ 42208, 10, -4 },
{ 27709, 10, -4 },
{ 41677, 10, -4 },
{ 25497, 10, -4 },
{ 31085, 10, -4 },
{ 53332, 10, -4 },
{ 29734, 10, -4 },
{ 36684, 10, -4 },
{ 47514, 10, -4 },
{ 54795, 10, -4 },
{ 2, 10, 0 },
{ 28179, 10, -4 },
{ 69771, 10, -4 },
{ 78431, 10, -4 },
{ 79803, 10, -4 },
{ 80644, 10, -4 },
{ 82015, 10, -4 },
{ 73355, 10, -4 },
{ 57175, 10, -4 },
{ 55803, 10, -4 },
{ 64463, 10, -4 },
{ 56238, 10, -4 },
{ 28179, 10, -4 },
{ 21246, 10, -4 },
{ 22694, 10, -4 },
{ 24065, 10, -4 },
{ 32725, 10, -4 },
{ 38033, 10, -4 },
{ 46693, 10, -4 },
{ 45322, 10, -4 },
{ 29141, 10, -4 },
{ 20481, 10, -4 },
{ 21853, 10, -4 }
},
y {
{ -23649, 10, -4 },
{ 3087, 10, -4 },
{ -14514, 10, -4 },
{ 6177, 10, -4 },
{ -13468, 10, -4 },
{ -32785, 10, -4 },
{ -27716, 10, -4 },
{ -19582, 10, -4 },
{ 18965, 10, -4 },
{ 48965, 10, -4 },
{ 18965, 10, -4 },
{ 33965, 10, -4 },
{ -6424, 10, -4 },
{ -6424, 10, -4 },
{ 3087, 10, -4 },
{ 8965, 10, -4 },
{ -14514, 10, -4 },
{ -21559, 10, -4 },
{ 23965, 10, -4 },
{ 23965, 10, -4 },
{ -40875, 10, -4 },
{ -29649, 10, -4 },
{ -15681, 10, -4 },
{ -27436, 10, -4 },
{ 33965, 10, -4 },
{ 38965, 10, -4 },
{ -48965, 10, -4 },
{ -46753, 10, -4 },
{ -34997, 10, -4 },
{ -5454, 10, -4 },
{ -5454, 10, -4 },
{ -1297, 10, -4 },
{ 1178, 10, -3 },
{ -17232, 10, -4 },
{ -20473, 10, -4 },
{ 2029, 10, -4 },
{ 20865, 10, -4 },
{ -33293, 10, -4 },
{ -34665, 10, -4 },
{ -26004, 10, -4 },
{ -20697, 10, -4 },
{ -12036, 10, -4 },
{ -10665, 10, -4 },
{ -2242, 10, -3 },
{ -31081, 10, -4 },
{ -32452, 10, -4 },
{ 37065, 10, -4 },
{ 37065, 10, -4 },
{ -24072, 10, -4 },
{ -45321, 10, -4 },
{ -53981, 10, -4 },
{ -52609, 10, -4 },
{ -51768, 10, -4 },
{ -50397, 10, -4 },
{ -41737, 10, -4 },
{ -29981, 10, -4 },
{ -31353, 10, -4 },
{ -40013, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
11,
11,
12,
12,
13,
14,
15,
16,
20,
25
},
aid2 {
19,
20,
19,
26,
3,
17,
4,
11,
25,
26
}
}
}
}
}
},
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 { 713, 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 9
},
{
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 8
},
{
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 '00000371E07B3C020000000000000000000000000001200000002000
00000000000000000000001E00100820000C54E18006030003C007108840215650808000000002
000800000800408310020080000E40000F17221300C0F0300A0000000000000000000000000000
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,4S,5R)-2-(tert-butoxymethyl)-5-(2,4-dioxopyrimidin-1-
yl)-4-hydroxy-tetrahydrofuran-3-yl] tert-butyl 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 "tert-butyl
[(2R,4S,5R)-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-2-[(2-methylpropan-2-yl)oxy
methyl]-3-oxolanyl] 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 "tert-butyl
[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[(2-
methylpropan-2-yl)oxymethyl]oxolan-3-yl] 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 "tert-butyl
[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[(2-methylpropan-2-yl)oxy
methyl]oxolan-3-yl] 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,4S,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-[(2
-methylpropan-2-yl)oxymethyl]-4-oxidanyl-oxolan-3-yl] tert-butyl 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,4S,5R)-2-(tert-butoxymethyl)-5-(2,4-diketopyrimidin-1
-yl)-4-hydroxy-tetrahydrofuran-3-yl] tert-butyl 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/C17H29N2O9P/c1-16(2,3)25-9-10-13(27-29(23,24)28-1
7(4,5)6)12(21)14(26-10)19-8-7-11(20)18-15(19)22/h7-8,10,12-14,21H,9H2,1-6H3,(H
,23,24)(H,18,20,22)/t10-,12+,13?,14-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BGTDAGLEPMRVBA-QRMSVCKNSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -6, 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 "436.16106750"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H29N2O9P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "436.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)OCC1C(C(C(O1)N2C=CC(=O)NC2=O)O)OP(=O)(O)OC(C)(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)OC[C@@H]1C([C@@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)OP(=
O)(O)OC(C)(C)C"
},
{
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 { 144, 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 "436.16106750"
}
},
count {
heavy-atom 29,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}