[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl acetate hydrochloride

• ChemBase ID: 134312
• Molecular Formular: C15H20ClN3O8
• Molecular Mass: 405.7876
• Monoisotopic Mass: 405.0938923
• SMILES: CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n1ccc(nc1=O)N)OC(=O)C)OC(=O)C.Cl
• Canonical SMILES: CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](O[C@H]1n1ccc(nc1=O)N)COC(=O)C.Cl
• InChI: InChI=1S/C15H19N3O8.ClH/c1-7(19)23-6-10-12(24-8(2)20)13(25-9(3)21)14(26-10)18-5-4-11(16)17-15(18)22;/h4-5,10,12-14H,6H2,1-3H3,(H2,16,17,22);1H/t10-,12-,13-,14-;/m1./s1
• InChIKey: DMDAYVSFFBNVOE-VNQMUNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl acetate hydrochloride
• IUPAC Traditional name: [(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate hydrochloride
• Synonyms: 2′,3′,5′-Tri-O-acetylcytidine hydrochloride

Database IDs

• CAS Number: 63639-21-4
• MDL Number: MFCD09954967
• PubChem SID: 24900302; 162228589
• PubChem CID: 13693509

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.4741421
• LogD (pH = 7.4): -1.4741411
• Log P: -1.474141
• Molar Refractivity: 81.9993 cm^3
• Polarizability: 33.055702 Å^3
• Polar Surface Area: 146.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter