disodium [5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphate

• ChemBase ID: 102401
• Molecular Formular: C9H11N2Na2O8P
• Molecular Mass: 352.145541
• Monoisotopic Mass: 352.00484051
• SMILES: [Na+].[Na+].OC1CC(OC1COP(=O)([O-])[O-])n1ccc(=O)[nH]c1=O
• Canonical SMILES: OC1CC(OC1COP(=O)([O-])[O-])n1ccc(=O)[nH]c1=O.[Na+].[Na+]
• InChI: InChI=1S/C9H13N2O8P.2Na/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17;;/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17);;/q;2*+1/p-2
• InChIKey: FXVXMLXAXVVONE-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium [5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphate
• IUPAC Traditional name: dipotassium [5-(2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphate
• Synonyms: dUMP; 2'-DEOXYURIDINE-5'-MONOPHOSPHATE DISODIUM SALT

Database IDs

• CAS Number: 42155-08-8
• EC Number: 255-687-1
• PubChem SID: 162089273
• PubChem CID: 13957222

CALCULATED PROPERTIES

• Acid pKa: 1.2327576
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.0785513
• LogD (pH = 7.4): -5.163751
• Log P: -1.6381701
• Molar Refractivity: 59.6844 cm^3
• Polarizability: 24.539898 Å^3
• Polar Surface Area: 151.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02101494

Disodium Salt
White crystalline powder
Deaminated form of dCMP; not found in native DNA. Thymidylate-free