sodium {[hydroxy({[(2S,5R)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl phosphonato}oxy)phosphoryl]oxy}phosphonic acid

• ChemBase ID: 154226
• Molecular Formular: C10H16N2NaO13P3
• Molecular Mass: 488.150693
• Monoisotopic Mass: 487.97629275
• SMILES: Cc1cn(c(=O)[nH]c1=O)[C@H]1CC[C@H](O1)COP(=O)([O-])OP(=O)(O)OP(=O)(O)O.[Na+]
• Canonical SMILES: O=c1[nH]c(=O)n(cc1C)[C@H]1CC[C@H](O1)COP(=O)(OP(=O)(OP(=O)(O)O)O)[O-].[Na+]
• InChI: InChI=1S/C10H17N2O13P3.Na/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17;/h4,7-8H,2-3,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17);/q;+1/p-1/t7-,8+;/m0./s1
• InChIKey: QJSZKDPCBDXBCK-KZYPOYLOSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium {[hydroxy({[(2S,5R)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl phosphonato}oxy)phosphoryl]oxy}phosphonic acid
• IUPAC Traditional name: sodium [hydroxy({[(2S,5R)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methyl phosphonato}oxy)phosphoryl]oxyphosphonic acid
• Synonyms: ddTTP; 2′,3′-Dideoxythymidine 5′-triphosphate; 3′-Deoxythymidine 5′-triphosphate sodium salt solution; 2′,3′-二脱氧胸苷 5′-三磷酸; 3′-脱氧胸苷 5′-三磷酸 钠盐 溶液

Database IDs

• CAS Number: 128524-26-5
• MDL Number: MFCD00079155
• PubChem SID: 162248365
• PubChem CID: 71311818

CALCULATED PROPERTIES

• Acid pKa: 0.89533997
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -8.054086
• LogD (pH = 7.4): -8.789008
• Log P: -1.3775638
• Molar Refractivity: 86.1151 cm^3
• Polarizability: 35.291153 Å^3
• Polar Surface Area: 221.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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: ≥98.0% (HPLC)
• Concentration: 10.0-11.0 (UV)
• Grade: puriss. p.a.
• Packaging: pkg of 1 μmol
• Suitability: corresponds for UV test
• Impurities: ≤1.5% ddNDP (HPLC)
• Product Line: BioChemika
• Empirical Formula (Hill Notation): C10H16N2NaO13P3