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

• ChemBase ID: 102181
• Molecular Formular: C10H13N2Na2O8P
• Molecular Mass: 366.172121
• Monoisotopic Mass: 366.02049058
• SMILES: [Na+].[Na+].Cc1cn(C2CC(O)C(COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O
• Canonical SMILES: OC1CC(OC1COP(=O)([O-])[O-])n1cc(C)c(=O)[nH]c1=O.[Na+].[Na+]
• InChI: InChI=1S/C10H15N2O8P.2Na/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18;;/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18);;/q;2*+1/p-2
• InChIKey: AGSQMPPRYZYDFV-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium [3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl phosphate
• IUPAC Traditional name: dipotassium [3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methyl phosphate
• Synonyms: TMP Disodium Salt; dTMP Disodium Salt; 5'-Thymidylic acid disodium salt; THYMIDINE-5'-MONOPHOSPHATE DISODIUM SALT

Database IDs

• CAS Number: 33430-62-5
• EC Number: 251-518-0
• PubChem SID: 162088382
• PubChem CID: 44134970

CALCULATED PROPERTIES

• Acid pKa: 1.2327578
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.682989
• LogD (pH = 7.4): -4.7672625
• Log P: -1.2426196
• Molar Refractivity: 64.0415 cm^3
• Polarizability: 26.3301 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

Product Information

• Purity: 98-100%

DETAILS

MP Biomedicals - 02100488

White, amorphous powder
Purity: 98-100%
Disodium Salt