tetrasodium ({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl phosphonato}oxy)(phosphonatooxy)phosphinate

• ChemBase ID: 131229
• Molecular Formular: C10H13N2Na4O14P3
• Molecular Mass: 570.095583
• Monoisotopic Mass: 569.91704012
• SMILES: Cc1cn(c(=O)[nH]c1=O)[C@H]1C[C@@H]([C@H](O1)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O.[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])n1cc(C)c(=O)[nH]c1=O.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C10H17N2O14P3.4Na/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;4*+1/p-4/t6-,7+,8+;;;;/m0..../s1
• InChIKey: FOWRUVUUUBXRNF-ZKRIHRHSSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium ({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl phosphonato}oxy)(phosphonatooxy)phosphinate
• IUPAC Traditional name: tetrasodium thymidine 5'-triphosphate(4-)
• Synonyms: Thymidine 5′-triphosphate-(methyl-3H) tetrasodium salt

Database IDs

• MDL Number: MFCD01632632
• PubChem SID: 162225507
• PubChem CID: 71308406

CALCULATED PROPERTIES

• Acid pKa: 0.8952836
• H Acceptors: 11
• H Donor: 2
• LogD (pH = 5.5): -8.763006
• LogD (pH = 7.4): -9.497667
• Log P: -2.0862167
• Molar Refractivity: 83.5439 cm^3
• Polarizability: 35.672718 Å^3
• Polar Surface Area: 250.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: aqueous ethanol solution
• Flash Point: 25 °C; 77 °F
• Mass Shift: M+2

Safety Information

• UN Number: 1170
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1170 3/PG 3
• Storage Temperature: -20°C

Product Information

• Extent of Labeling: 50-90 Ci/mmol

DETAILS

Sigma Aldrich - T5188

包装
Combi-vial
Physical form
Ethanol: water (1:1) solution