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

• ChemBase ID: 104331
• Molecular Formular: C10H15N3O5
• Molecular Mass: 257.2432
• Monoisotopic Mass: 257.1011706
• SMILES: Cc1cn(C2OC(CO)C(O)C2O)c(=O)nc1N
• Canonical SMILES: OCC1OC(C(C1O)O)n1cc(C)c(nc1=O)N
• InChI: InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)
• InChIKey: ZAYHVCMSTBRABG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 5-methylcytidine
• Synonyms: 5-METHYLCYTIDINE

Database IDs

• CAS Number: 2140-61-6
• EC Number: 218-390-8
• PubChem SID: 162092472
• PubChem CID: 262543

CALCULATED PROPERTIES

• Acid pKa: 12.55323
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.4019918
• LogD (pH = 7.4): -2.4019701
• Log P: -2.4019668
• Molar Refractivity: 58.9019 cm^3
• Polarizability: 23.29661 Å^3
• Polar Surface Area: 128.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-215°C

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02155504

Crystalline