{[3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid

• ChemBase ID: 131402
• Molecular Formular: C10H15N2O8P
• Molecular Mass: 322.208461
• Monoisotopic Mass: 322.05660208
• SMILES: Cc1cn(c(=O)[nH]c1=O)C1CC(C(O1)COP(=O)(O)O)O
• Canonical SMILES: OC1CC(OC1COP(=O)(O)O)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H15N2O8P/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)
• InChIKey: GYOZYWVXFNDGLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid
• IUPAC Traditional name: [3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid
• Synonyms: TMP; Thymidylic acid; dTMP; Thymidine 5′-monophosphate

Database IDs

• CAS Number: 365-07-1
• MDL Number: MFCD00067349
• PubChem SID: 162225680; 24900600
• PubChem CID: 1139

CALCULATED PROPERTIES

• Acid pKa: 1.2327578
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -3.682989
• LogD (pH = 7.4): -4.7672625
• Log P: -1.2426196
• Molar Refractivity: 66.2849 cm^3
• Polarizability: 26.567314 Å^3
• Polar Surface Area: 145.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XP2090000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 98-100%