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

• ChemBase ID: 156725
• Molecular Formular: C9H14N3Na2O9P
• Molecular Mass: 385.175461
• Monoisotopic Mass: 385.02630424
• SMILES: c1cn(c(=O)nc1N)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])[O-])O)O.O.[Na+].[Na+]
• Canonical SMILES: O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(nc1=O)N)COP(=O)([O-])[O-].O.[Na+].[Na+]
• InChI: InChI=1S/C9H14N3O8P.2Na.H2O/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);;;1H2/q;2*+1;/p-2/t4-,6-,7-,8-;;;/m1.../s1
• InChIKey: JCUAQHCFNGTNHY-LLWADOMFSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium hydrate [(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 hydrate cytidine 5'-monophosphate
• Synonyms: 5′-CMP-Na2; 5′-Cytidylic acid disodium salt; Cytidine 5′-monophosphate disodium salt hydrate

Database IDs

• CAS Number: 6757-06-8
• EC Number: 229-819-3
• MDL Number: MFCD00150830
• Beilstein Number: 3582735
• PubChem SID: 162250862
• PubChem CID: 71312355

CALCULATED PROPERTIES

• Acid pKa: 1.2485515
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -5.362575
• LogD (pH = 7.4): -6.4509172
• Log P: -3.1546948
• 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

Physical Property

• Optical Rotation: [α]20/D +6.0±1°, c = 1% in 0.5 M Na2HPO4

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥99.0% (HPLC)
• Empirical Formula (Hill Notation): C9H12N3Na2O8P · xH2O