disodium [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

• ChemBase ID: 192612
• Molecular Formular: C9H12N3Na2O8P
• Molecular Mass: 367.160181
• Monoisotopic Mass: 367.01573955
• SMILES: n1([C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)c(=O)nc(cc1)N.[Na+].[Na+]
• Canonical SMILES: O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(nc1=O)N)COP(=O)([O-])[O-].[Na+].[Na+]
• InChI: InChI=1S/C9H14N3O8P.2Na/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;;/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18);;/q;2*+1/p-2/t4-,6-,7-,8-;;/m1../s1
• InChIKey: INTPYBRGLGSMRA-WFIJOQBCSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• IUPAC Traditional name: disodium cytidine 5'-monophosphate
• Synonyms: 5'-Cytidylic acid disodium salt

Database IDs

• CAS Number: 6757-06-8
• MDL Number: MFCD00064355
• PubChem SID: 164248522
• PubChem CID: 94332

CALCULATED PROPERTIES

• Acid pKa: 1.247557
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -5.362577
• LogD (pH = 7.4): -6.4509172
• Log P: -3.1532001
• Molar Refractivity: 63.1743 cm^3
• Polarizability: 25.835411 Å^3
• Polar Surface Area: 180.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Salt Data: 2 Na+
• Classification: Genuine Natural Compounds