[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [1-[5-(1,2-diphenylethylamino)-5-oxopentyl]triazol-4-yl]methyl hydrogen phosphate

C32H39N9O12P2 — CID 135976421

IUPAC[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [1-[5-(1,2-diphenylethylamino)-5-oxopentyl]triazol-4-yl]methyl hydrogen phosphate
SMILESNc1nc2c(ncn2C2O[C@H](COP(=O)(O)OP(=O)(O)OCc3cn(CCCCC(=O)NC(Cc4ccccc4)c4ccccc4)nn3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C32H39N9O12P2/c33-32-36-29-26(30(45)37-32)34-19-41(29)31-28(44)27(43)24(52-31)18-51-55(48,49)53-54(46,47)50-17-22-16-40(39-38-22)14-8-7-13-25(42)35-23(21-11-5-2-6-12-21)15-20-9-3-1-4-10-20/h1-6,9-12,16,19,23-24,27-28,31,43-44H,7-8,13-15,17-18H2,(H,35,42)(H,46,47)(H,48,49)(H3,33,36,37,45)/t23?,24-,27-,28-,31?/m1/s1
InChIKeyNGVYRIMOEHAVKQ-NGHMWODESA-N
MW803.66 g/mol
LogP1.63
Rot. Bonds18

About [[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [1-[5-(1,2-diphenylethylamino)-5-oxopentyl]triazol-4-yl]methyl hydrogen phosphate

[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [1-[5-(1,2-diphenylethylamino)-5-oxopentyl]triazol-4-yl]methyl hydrogen phosphate (PubChem CID 135976421) has the molecular formula C32H39N9O12P2 and a molecular weight of 803.66 g/mol. Its IUPAC name is [[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [1-[5-(1,2-diphenylethylamino)-5-oxopentyl]triazol-4-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [1-[5-(1,2-diphenylethylamino)-5-oxopentyl]triazol-4-yl]methyl hydrogen phosphate
PubChem CID135976421
Molecular FormulaC32H39N9O12P2
Molecular Weight803.66 g/mol
Exact Mass803.22
IUPAC Name[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [1-[5-(1,2-diphenylethylamino)-5-oxopentyl]triazol-4-yl]methyl hydrogen phosphate
SMILESNc1nc2c(ncn2C2O[C@H](COP(=O)(O)OP(=O)(O)OCc3cn(CCCCC(=O)NC(Cc4ccccc4)c4ccccc4)nn3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C32H39N9O12P2/c33-32-36-29-26(30(45)37-32)34-19-41(29)31-28(44)27(43)24(52-31)18-51-55(48,49)53-54(46,47)50-17-22-16-40(39-38-22)14-8-7-13-25(42)35-23(21-11-5-2-6-12-21)15-20-9-3-1-4-10-20/h1-6,9-12,16,19,23-24,27-28,31,43-44H,7-8,13-15,17-18H2,(H,35,42)(H,46,47)(H,48,49)(H3,33,36,37,45)/t23?,24-,27-,28-,31?/m1/s1
InChIKeyNGVYRIMOEHAVKQ-NGHMWODESA-N
XLogP1.63
TPSA301.38 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.66
LogP ≤ 51.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [1-[5-(1,2-diphenylethylamino)-5-oxopentyl]triazol-4-yl]methyl hydrogen phosphate with MolForge

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Related Compounds

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-(benzhydrylamino)-3-oxopropyl] hydrogen phosphate
CID 135496778
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 135567316
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 135402016
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;azane
CID 137205854
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-oxo-4-[(4-phenylphenyl)methylamino]butyl] hydrogen phosphate
CID 135545241
[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169493975
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
CID 162290140
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-fluorophosphinic acid
CID 136806493
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
CID 136663988
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 136663964
lithium;[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydride
CID 173096394
[[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
CID 135413119

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [1-[5-(1,2-diphenylethylamino)-5-oxopentyl]triazol-4-yl]methyl hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [1-[5-(1,2-diphenylethylamino)-5-oxopentyl]triazol-4-yl]methyl hydrogen phosphate (CID 135976421) is [[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [1-[5-(1,2-diphenylethylamino)-5-oxopentyl]triazol-4-yl]methyl hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [1-[5-(1,2-diphenylethylamino)-5-oxopentyl]triazol-4-yl]methyl hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [1-[5-(1,2-diphenylethylamino)-5-oxopentyl]triazol-4-yl]methyl hydrogen phosphate is Nc1nc2c(ncn2C2O[C@H](COP(=O)(O)OP(=O)(O)OCc3cn(CCCCC(=O)NC(Cc4ccccc4)c4ccccc4)nn3)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of [[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [1-[5-(1,2-diphenylethylamino)-5-oxopentyl]triazol-4-yl]methyl hydrogen phosphate?
The InChIKey is NGVYRIMOEHAVKQ-NGHMWODESA-N. The full InChI is InChI=1S/C32H39N9O12P2/c33-32-36-29-26(30(45)37-32)34-19-41(29)31-28(44)27(43)24(52-31)18-51-55(48,49)53-54(46,47)50-17-22-16-40(39-38-22)14-8-7-13-25(42)35-23(21-11-5-2-6-12-21)15-20-9-3-1-4-10-20/h1-6,9-12,16,19,23-24,27-28,31,43-44H,7-8,13-15,17-18H2,(H,35,42)(H,46,47)(H,48,49)(H3,33,36,37,45)/t23?,24-,27-,28-,31?/m1/s1.
What are the key properties of [[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [1-[5-(1,2-diphenylethylamino)-5-oxopentyl]triazol-4-yl]methyl hydrogen phosphate?
[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [1-[5-(1,2-diphenylethylamino)-5-oxopentyl]triazol-4-yl]methyl hydrogen phosphate has a molecular weight of 803.66 g/mol, XLogP of 1.63, 18 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [1-[5-(1,2-diphenylethylamino)-5-oxopentyl]triazol-4-yl]methyl hydrogen phosphate is sourced from PubChem (CID 135976421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).