[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] 4-amino-1H-imidazole-5-carboxylate

C9H14N3O9P — CID 90710018

IUPAC[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] 4-amino-1H-imidazole-5-carboxylate
SMILESNc1nc[nH]c1C(=O)OC1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H14N3O9P/c10-7-4(11-2-12-7)8(15)21-9-6(14)5(13)3(20-9)1-19-22(16,17)18/h2-3,5-6,9,13-14H,1,10H2,(H,11,12)(H2,16,17,18)/t3-,5-,6-,9?/m1/s1
InChIKeyPPPVZXNGEOHIQB-LZGMGDPASA-N
MW339.20 g/mol
LogP-2.30
Rot. Bonds5

About [(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] 4-amino-1H-imidazole-5-carboxylate

[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] 4-amino-1H-imidazole-5-carboxylate (PubChem CID 90710018) has the molecular formula C9H14N3O9P and a molecular weight of 339.20 g/mol. Its IUPAC name is [(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] 4-amino-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Name[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] 4-amino-1H-imidazole-5-carboxylate
PubChem CID90710018
Molecular FormulaC9H14N3O9P
Molecular Weight339.20 g/mol
Exact Mass339.05
IUPAC Name[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] 4-amino-1H-imidazole-5-carboxylate
SMILESNc1nc[nH]c1C(=O)OC1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H14N3O9P/c10-7-4(11-2-12-7)8(15)21-9-6(14)5(13)3(20-9)1-19-22(16,17)18/h2-3,5-6,9,13-14H,1,10H2,(H,11,12)(H2,16,17,18)/t3-,5-,6-,9?/m1/s1
InChIKeyPPPVZXNGEOHIQB-LZGMGDPASA-N
XLogP-2.30
TPSA197.45 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.20
LogP ≤ 5-2.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1H-imidazole-5-carboxamide;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90027684
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 170905175
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 136791445
[(2S,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] dihydrogen phosphate
CID 123165399
[(3S,6R)-3,4,5-trihydroxy-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate
CID 70905911
CID 133112741
CID 133112741
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(8-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 135407841
[(3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(phosphonooxymethyl)oxan-2-yl] acetate
CID 174982099
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;7H-purin-6-amine
CID 69402393
[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 21122981
bis[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy]phosphoryl bis[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphate
CID 87535899
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] 4-amino-1H-imidazole-5-carboxylate?
The IUPAC name of [(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] 4-amino-1H-imidazole-5-carboxylate (CID 90710018) is [(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] 4-amino-1H-imidazole-5-carboxylate.
What is the SMILES notation for [(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] 4-amino-1H-imidazole-5-carboxylate?
The canonical SMILES for [(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] 4-amino-1H-imidazole-5-carboxylate is Nc1nc[nH]c1C(=O)OC1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] 4-amino-1H-imidazole-5-carboxylate?
The InChIKey is PPPVZXNGEOHIQB-LZGMGDPASA-N. The full InChI is InChI=1S/C9H14N3O9P/c10-7-4(11-2-12-7)8(15)21-9-6(14)5(13)3(20-9)1-19-22(16,17)18/h2-3,5-6,9,13-14H,1,10H2,(H,11,12)(H2,16,17,18)/t3-,5-,6-,9?/m1/s1.
What are the key properties of [(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] 4-amino-1H-imidazole-5-carboxylate?
[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] 4-amino-1H-imidazole-5-carboxylate has a molecular weight of 339.20 g/mol, XLogP of -2.30, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] 4-amino-1H-imidazole-5-carboxylate is sourced from PubChem (CID 90710018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).