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

• ChemBase ID: 108481
• Molecular Formular: C9H14N4O5
• Molecular Mass: 258.23126
• Monoisotopic Mass: 258.09641957
• SMILES: O=C(N)c1c(ncn1C1O[C@H]([C@H](O)[C@@H]1O)CO)N
• Canonical SMILES: OC[C@@H]1OC([C@H]([C@H]1O)O)n1cnc(c1C(=O)N)N
• InChI: InChI=1S/C9H14N4O5/c10-7-4(8(11)17)13(2-12-7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9?/m0/s1
• InChIKey: LGCWEVVMUUZXHY-DSKATIKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-5-carboxamide
• IUPAC Traditional name: 5-amino-3-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide
• Synonyms: 4-AMINO-5-IMIDAZOLE CARBOXAMIDE RIBOSIDE

Database IDs

• CAS Number: 7132-71-0
• PubChem SID: 162094313
• PubChem CID: 71299762

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.5200682
• Log P: -2.5190024
• Molar Refractivity: 59.5789 cm^3
• Polarizability: 22.4633 Å^3
• Polar Surface Area: 156.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.454548
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -2.5950124

DETAILS

MP Biomedicals - 05207513

MP Biomedicals Rare Chemical collection