4-amino-1-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one

• ChemBase ID: 104885
• Molecular Formular: C9H13N3O4
• Molecular Mass: 227.21722
• Monoisotopic Mass: 227.09060591
• SMILES: Nc1nc(=O)n(cc1)C1OC(CO)CC1O
• Canonical SMILES: Nc1ccn(c(=O)n1)C1OC(CC1O)CO
• InChI: InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-6(14)3-5(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)
• InChIKey: ZHHOTKZTEUZTHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4-amino-1-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
• Synonyms: 3'-DEOXYCYTIDINE

Database IDs

• CAS Number: 7057-33-2
• PubChem SID: 162092494
• PubChem CID: 12901046

CALCULATED PROPERTIES

• Acid pKa: 13.66137
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.1072347
• LogD (pH = 7.4): -2.107223
• Log P: -2.1072226
• Molar Refractivity: 53.4477 cm^3
• Polarizability: 20.786694 Å^3
• Polar Surface Area: 108.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223-225°C

Safety Information

• Storage Condition: 2-8°C
• RTECS: HA3830000

DETAILS

MP Biomedicals - 02157544

Free Base