[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-1-methylpurin-9-yl)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid

C14H18N7O6P — CID 58446427

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-1-methylpurin-9-yl)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
SMILES[H]/N=c1/c2ncn([C@@H]3O[C@H](COP(=O)(O)n4ccnc4)[C@@H](O)[C@H]3O)c2ncn1C
InChIInChI=1S/C14H18N7O6P/c1-19-6-18-13-9(12(19)15)17-7-21(13)14-11(23)10(22)8(27-14)4-26-28(24,25)20-3-2-16-5-20/h2-3,5-8,10-11,14-15,22-23H,4H2,1H3,(H,24,25)/b15-12-/t8-,10-,11-,14-/m1/s1
InChIKeyUICBWPTYUYBNTO-FXVIDIDASA-N
MW411.32 g/mol
LogP-1.27
Rot. Bonds5

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-1-methylpurin-9-yl)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-1-methylpurin-9-yl)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid (PubChem CID 58446427) has the molecular formula C14H18N7O6P and a molecular weight of 411.32 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-1-methylpurin-9-yl)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-1-methylpurin-9-yl)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
PubChem CID58446427
Molecular FormulaC14H18N7O6P
Molecular Weight411.32 g/mol
Exact Mass411.11
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-1-methylpurin-9-yl)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
SMILES[H]/N=c1/c2ncn([C@@H]3O[C@H](COP(=O)(O)n4ccnc4)[C@@H](O)[C@H]3O)c2ncn1C
InChIInChI=1S/C14H18N7O6P/c1-19-6-18-13-9(12(19)15)17-7-21(13)14-11(23)10(22)8(27-14)4-26-28(24,25)20-3-2-16-5-20/h2-3,5-8,10-11,14-15,22-23H,4H2,1H3,(H,24,25)/b15-12-/t8-,10-,11-,14-/m1/s1
InChIKeyUICBWPTYUYBNTO-FXVIDIDASA-N
XLogP-1.27
TPSA173.53 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.32
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-1-methylpurin-9-yl)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid 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

[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
CID 58159419
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(6-imino-1-methylpurin-9-yl)oxolane-3,4-diol
CID 91746290
[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
CID 164685504
[[(2R,4R)-5-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-iminopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 6852028
[[(3R,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid
CID 137167726
[[(2R,3S,4R,5R)-5-[1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 140543822
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylimidazol-1-yl)phosphinic acid
CID 14370214
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1-propylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 11111915
[(2R,4S,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
CID 162488545
[(2R,3S,4R,5R)-5-[1-(5-aminopentyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 45378891
[(2R,3S,4R,5R)-5-[1-(6-aminohexyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 45378892
[(2S,3S,4R,5R)-4-hydroxy-3-(methoxymethyl)-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
CID 170315120

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-1-methylpurin-9-yl)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-1-methylpurin-9-yl)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid (CID 58446427) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-1-methylpurin-9-yl)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-1-methylpurin-9-yl)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-1-methylpurin-9-yl)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid is [H]/N=c1/c2ncn([C@@H]3O[C@H](COP(=O)(O)n4ccnc4)[C@@H](O)[C@H]3O)c2ncn1C.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-1-methylpurin-9-yl)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid?
The InChIKey is UICBWPTYUYBNTO-FXVIDIDASA-N. The full InChI is InChI=1S/C14H18N7O6P/c1-19-6-18-13-9(12(19)15)17-7-21(13)14-11(23)10(22)8(27-14)4-26-28(24,25)20-3-2-16-5-20/h2-3,5-8,10-11,14-15,22-23H,4H2,1H3,(H,24,25)/b15-12-/t8-,10-,11-,14-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-1-methylpurin-9-yl)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-1-methylpurin-9-yl)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid has a molecular weight of 411.32 g/mol, XLogP of -1.27, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-1-methylpurin-9-yl)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid is sourced from PubChem (CID 58446427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).