sodium 1-(5-{[({[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-2-yl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 132812
• Molecular Formular: C10H16N2NaO14P3
• Molecular Mass: 504.150093
• Monoisotopic Mass: 503.97120737
• SMILES: Cc1cn(c(=O)[nH]c1=O)C1CC(C(O1)COP(=O)(O)OP(=O)(O)OP(=O)([O-])O)O.[Na+]
• Canonical SMILES: OC1CC(OC1COP(=O)(OP(=O)(OP(=O)(O)[O-])O)O)n1cc(C)c(=O)[nH]c1=O.[Na+]
• InChI: InChI=1S/C10H17N2O14P3.Na/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18;/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18);/q;+1/p-1
• InChIKey: PSQBKQWNJWENKT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-(5-{[({[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-2-yl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: sodium 1-{5-[({[hydrogen phosphonatooxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-2-yl}-5-methyl-3H-pyrimidine-2,4-dione
• Synonyms: TTP; Thymidine 5′-triphosphate sodium salt solution; 胸腺嘧啶核苷5′-三磷酸 钠盐 溶液

Database IDs

• CAS Number: 18423-43-3
• MDL Number: MFCD00080338
• PubChem SID: 24900477; 162227089
• PubChem CID: 71308600

CALCULATED PROPERTIES

• Acid pKa: 0.8952836
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): -8.763006
• LogD (pH = 7.4): -9.497667
• Log P: -2.0862167
• Molar Refractivity: 86.909 cm^3
• Polarizability: 36.03253 Å^3
• Polar Surface Area: 241.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

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: ≥99%
• Concentration: 10 mM (pH 7.0)
• Foreign Activity: DNase, RNase, none detected
• Shipped in: dry ice

DETAILS

Sigma Aldrich - T7791

General description
Thymidine 5′-triphosphate sodium salt solution is used in DNA synthesis reactions such as PCR, DNA sequencing, cDNA synthesis and molecular cloning techniques.