[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl diphenyl phosphate

C22H22N5O8P — CID 137279641

IUPAC[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl diphenyl phosphate
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(Oc3ccccc3)Oc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C22H22N5O8P/c23-22-25-19-16(20(30)26-22)24-12-27(19)21-18(29)17(28)15(33-21)11-32-36(31,34-13-7-3-1-4-8-13)35-14-9-5-2-6-10-14/h1-10,12,15,17-18,21,28-29H,11H2,(H3,23,25,26,30)/t15-,17-,18-,21-/m1/s1
InChIKeyLAHQPIQKCGEWAE-QTQZEZTPSA-N
MW515.42 g/mol
LogP1.60
Rot. Bonds8

About [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl diphenyl phosphate

[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl diphenyl phosphate (PubChem CID 137279641) has the molecular formula C22H22N5O8P and a molecular weight of 515.42 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl diphenyl phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl diphenyl phosphate
PubChem CID137279641
Molecular FormulaC22H22N5O8P
Molecular Weight515.42 g/mol
Exact Mass515.12
IUPAC Name[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl diphenyl phosphate
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(Oc3ccccc3)Oc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C22H22N5O8P/c23-22-25-19-16(20(30)26-22)24-12-27(19)21-18(29)17(28)15(33-21)11-32-36(31,34-13-7-3-1-4-8-13)35-14-9-5-2-6-10-14/h1-10,12,15,17-18,21,28-29H,11H2,(H3,23,25,26,30)/t15-,17-,18-,21-/m1/s1
InChIKeyLAHQPIQKCGEWAE-QTQZEZTPSA-N
XLogP1.60
TPSA184.04 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.42
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl diphenyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-9-[(2R,3R,4S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136849103
[(2S,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 136847914
[(2R,3R,4R,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 172897620
CID 135887834
CID 135887834
[(2S,3S,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 135827904
[[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]methyl hydrogen phosphate
CID 135567316
potassium [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 172642536
[[(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
[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(oxido)phosphoryl]methyl]phosphinate
CID 171157402
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 136663964
triazanium;[bis[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryloxy-oxidophosphoryl] phosphate
CID 136663496

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl diphenyl phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl diphenyl phosphate (CID 137279641) is [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl diphenyl phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl diphenyl phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl diphenyl phosphate is Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(Oc3ccccc3)Oc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl diphenyl phosphate?
The InChIKey is LAHQPIQKCGEWAE-QTQZEZTPSA-N. The full InChI is InChI=1S/C22H22N5O8P/c23-22-25-19-16(20(30)26-22)24-12-27(19)21-18(29)17(28)15(33-21)11-32-36(31,34-13-7-3-1-4-8-13)35-14-9-5-2-6-10-14/h1-10,12,15,17-18,21,28-29H,11H2,(H3,23,25,26,30)/t15-,17-,18-,21-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl diphenyl phosphate?
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl diphenyl phosphate has a molecular weight of 515.42 g/mol, XLogP of 1.60, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl diphenyl phosphate is sourced from PubChem (CID 137279641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).