PC-Compounds ::= {
{
id {
id cid 444848
},
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
},
element {
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
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,
7,
8,
9,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16
},
aid2 {
6,
8,
9,
10,
13,
14,
11,
24,
12,
25,
13,
26,
15,
16,
27,
28,
29,
12,
13,
17,
14,
18,
16,
15,
19,
20,
21,
22,
23
},
order {
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,
single
}
},
stereo {
tetrahedral {
center 11,
above 3,
top 12,
bottom 13,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 4,
top 11,
bottom 14,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 11,
bottom 5,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 12,
bottom 15,
below 19,
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
},
conformers {
{
x {
{ 68909, 10, -4 },
{ 50298, 10, -4 },
{ 24608, 10, -4 },
{ 3133, 10, -3 },
{ 3633, 10, -3 },
{ 63031, 10, -4 },
{ 58031, 10, -4 },
{ 74787, 10, -4 },
{ 76999, 10, -4 },
{ 60819, 10, -4 },
{ 34118, 10, -4 },
{ 37208, 10, -4 },
{ 42208, 10, -4 },
{ 47208, 10, -4 },
{ 53086, 10, -4 },
{ 48086, 10, -4 },
{ 29734, 10, -4 },
{ 31085, 10, -4 },
{ 53332, 10, -4 },
{ 47514, 10, -4 },
{ 54795, 10, -4 },
{ 49795, 10, -4 },
{ 42514, 10, -4 },
{ 2, 10, 0 },
{ 33852, 10, -4 },
{ 38852, 10, -4 },
{ 61676, 10, -4 },
{ 80953, 10, -4 },
{ 76351, 10, -4 }
},
y {
{ -18094, 10, -4 },
{ 6552, 10, -4 },
{ 9642, 10, -4 },
{ -11049, 10, -4 },
{ 2052, 10, -3 },
{ -10004, 10, -4 },
{ 19475, 10, -4 },
{ -26184, 10, -4 },
{ -12216, 10, -4 },
{ -23972, 10, -4 },
{ 6552, 10, -4 },
{ -2959, 10, -4 },
{ 1243, 10, -3 },
{ -2959, 10, -4 },
{ -11049, 10, -4 },
{ 2052, 10, -3 },
{ 2168, 10, -4 },
{ -1989, 10, -4 },
{ -1989, 10, -4 },
{ -13767, 10, -4 },
{ -17009, 10, -4 },
{ 2648, 10, -3 },
{ 23238, 10, -4 },
{ 5493, 10, -4 },
{ -16713, 10, -4 },
{ 26184, 10, -4 },
{ 2449, 10, -3 },
{ -25536, 10, -4 },
{ -605, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
11,
12,
13,
14
},
aid2 {
3,
4,
5,
15
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 29, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 9
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371C0603C020000000000000000000000000001200000000000
00000000000000000000001A00000820000814A080020008000007100040000000800000000000
00000000000000111002000000024000050000070001C060040000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R,3S,4S,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)tetrahydr
ofuran-2-yl]methyl dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R,3S,4S,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)-2-oxolan
yl]methyl dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R,3S,4S,5S)-3,4,5-trihydrox
y-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R,3S,4S,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-
yl]methyl dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R,3S,4S,5S)-5-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxola
n-2-yl]methyl dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R,3S,4S,5S)-3,4,5-trihydroxy-5-methylol-tetrahydrofuran
-2-yl]methyl dihydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)1
3/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "BGWGXPAPYGQALX-ZXXMMSQZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -39, 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 "260.02971899"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C6H13O9P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "260.14"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C(C1C(C(C(O1)(CO)O)O)O)OP(=O)(O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C([C@@H]1[C@H]([C@@H]([C@@](O1)(CO)O)O)O)OP(=O)(O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 157, 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 "260.02971899"
}
},
count {
heavy-atom 16,
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
}
}
}