[(2R,3S,5R)-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate

C10H14N5O7P — CID 156594921

IUPAC[(2R,3S,5R)-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILES[H]/N=C1/N=C2C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)C(=O)N1
InChIInChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-7,16H,1-2H2,(H2,11,14,17)(H2,18,19,20)/t4-,5+,6+,7?/m0/s1
InChIKeyBHHHMBCPXLESST-CUWOBHIPSA-N
MW347.22 g/mol
LogP-2.25
Rot. Bonds4

About [(2R,3S,5R)-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,5R)-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 156594921) has the molecular formula C10H14N5O7P and a molecular weight of 347.22 g/mol. Its IUPAC name is [(2R,3S,5R)-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID156594921
Molecular FormulaC10H14N5O7P
Molecular Weight347.22 g/mol
Exact Mass347.06
IUPAC Name[(2R,3S,5R)-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILES[H]/N=C1/N=C2C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)C(=O)N1
InChIInChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-7,16H,1-2H2,(H2,11,14,17)(H2,18,19,20)/t4-,5+,6+,7?/m0/s1
InChIKeyBHHHMBCPXLESST-CUWOBHIPSA-N
XLogP-2.25
TPSA177.13 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 5-2.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3S,5R)-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen 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

9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-2-imino-5H-purin-6-one
CID 163199924
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-5H-purin-6-one;hydrate
CID 146674704
[[[(2S,3R,5R)-3-(hydroxymethyl)-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 138962038
calcium [3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 171036373
CID 169408588
CID 169408588
[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 154732911
9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-imino-5H-purin-6-one
CID 171037029
CID 156592060
CID 156592060
[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 624
9-(2-hydroxyethoxymethyl)-2-imino-5H-purin-6-one
CID 135905230
[(2R,3S,5R)-5-[6,9-diamino-12-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4,11-dioxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-dien-3-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 118987312
[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydrate
CID 71317334

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate (CID 156594921) is [(2R,3S,5R)-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate is [H]/N=C1/N=C2C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)C(=O)N1.
What is the InChIKey of [(2R,3S,5R)-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is BHHHMBCPXLESST-CUWOBHIPSA-N. The full InChI is InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-7,16H,1-2H2,(H2,11,14,17)(H2,18,19,20)/t4-,5+,6+,7?/m0/s1.
What are the key properties of [(2R,3S,5R)-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,5R)-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 347.22 g/mol, XLogP of -2.25, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 156594921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).