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

• ChemBase ID: 106113
• Molecular Formular: C9H13N3O6
• Molecular Mass: 259.21602
• Monoisotopic Mass: 259.08043515
• SMILES: NC(=O)c1c(O)n(cn1)C1OC(CO)C(O)C1O
• Canonical SMILES: OCC1OC(C(C1O)O)n1cnc(c1O)C(=O)N
• InChI: InChI=1S/C9H13N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-3,5-6,9,13-15,17H,1H2,(H2,10,16)
• InChIKey: HZQDCMWJEBCWBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxy-1H-imidazole-4-carboxamide
• IUPAC Traditional name: mizoribine
• Synonyms: MIZORIBINE

Database IDs

• CAS Number: 50924-49-7
• PubChem SID: 162087208
• PubChem CID: 4213

CALCULATED PROPERTIES

• Acid pKa: 8.18472
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -2.0345786
• LogD (pH = 7.4): -2.09765
• Log P: -2.032959
• Molar Refractivity: 55.549698 cm^3
• Polarizability: 21.993095 Å^3
• Polar Surface Area: 151.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02199124

(N′[β-D-Ribofuranosyl]-5-hydroxyimidazole-4-carboxamide)
Purity:≥98%
Inhibitor of T-Cell function and proliferation.