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

• ChemBase ID: 796842
• Molecular Formular: C9H13N3O5
• Molecular Mass: 243.21662
• Monoisotopic Mass: 243.08552053
• SMILES: Nc1ccn(c(=O)n1)[C@H]1[C@@H]([C@@H]([C@@H](CO)O1)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N
• 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)/t4-,6-,7-,8-/m1/s1
• InChIKey: UHDGCWIWMRVCDJ-XVFCMESISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: cytidine
• Synonyms: Cytidine

Database IDs

• CAS Number: 65-46-3

CALCULATED PROPERTIES

• Acid pKa: 12.553241
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.7975185
• LogD (pH = 7.4): -2.7975204
• Log P: -2.7975173
• Molar Refractivity: 54.5448 cm^3
• Polarizability: 21.48729 Å^3
• Polar Surface Area: 128.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%