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

• ChemBase ID: 102194
• Molecular Formular: C9H24N3Na2O14P
• Molecular Mass: 475.251861
• Monoisotopic Mass: 475.07912766
• SMILES: O.O.O.O.O.O.[Na+].[Na+].Nc1nc(=O)n(cc1)C1OC(COP(=O)([O-])[O-])C(O)C1O
• Canonical SMILES: OC1C(O)C(OC1n1ccc(nc1=O)N)COP(=O)([O-])[O-].O.O.O.O.O.O.[Na+].[Na+]
• InChI: InChI=1S/C9H14N3O8P.2Na.6H2O/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);;;6*1H2/q;2*+1;;;;;;/p-2
• InChIKey: RAWZUNOQNPHCBX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium hexahydrate [5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• IUPAC Traditional name: dipotassium hexahydrate [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• Synonyms: C-5'-P; CMP; CYTIDINE-5'-MONOPHOSPHATE DISODIUM SALT HYDRATE

Database IDs

• CAS Number: 6757-06-8
• EC Number: 229-819-3
• PubChem SID: 162088608
• PubChem CID: 44134647

CALCULATED PROPERTIES

• Acid pKa: 1.0670799
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -5.362422
• LogD (pH = 7.4): -6.4509153
• Log P: -3.2894158
• 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

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 98-100%

DETAILS

MP Biomedicals - 02100532

Disodium Salt
Hexahydrate
White crystalline powder
Purity: 98-100%