2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase ID: 105828
• Molecular Formular: C9H13N3O5
• Molecular Mass: 243.21662
• Monoisotopic Mass: 243.08552053
• SMILES: OCC1OC(C(O)C1O)n1ccc(=N)nc1O
• Canonical SMILES: OCC1OC(C(C1O)O)n1ccc(=N)nc1O
• InChI: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)
• InChIKey: UHDGCWIWMRVCDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC Traditional name: 2-(2-hydroxy-4-iminopyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• Synonyms: Cytosine-β-D-riboside; CYTIDINE FREE BASE

Database IDs

• CAS Number: 65-46-3
• EC Number: 200-610-9
• PubChem SID: 162086859
• PubChem CID: 596

CALCULATED PROPERTIES

• Acid pKa: 9.132864
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -1.9188457
• LogD (pH = 7.4): -1.9116573
• Log P: -1.8193798
• Molar Refractivity: 65.9573 cm^3
• Polarizability: 21.612024 Å^3
• Polar Surface Area: 129.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-216°C

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• RTECS: UW7370000

DETAILS

MP Biomedicals - 02194651

Free Base
Cell Culture Reagent