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

• ChemBase ID: 132444
• Molecular Formular: C10H15N2Na2O9P
• Molecular Mass: 384.187401
• Monoisotopic Mass: 384.03105526
• SMILES: Cc1cn(c(=O)[nH]c1=O)[C@H]1C[C@@H]([C@H](O1)COP(=O)([O-])[O-])O.O.[Na+].[Na+]
• Canonical SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])n1cc(C)c(=O)[nH]c1=O.O.[Na+].[Na+]
• InChI: InChI=1S/C10H15N2O8P.2Na.H2O/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);;;1H2/q;2*+1;/p-2/t6-,7+,8+;;;/m0.../s1
• InChIKey: KCOPAVKVHIWPKB-SPSULGLQSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium hydrate [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl phosphate
• IUPAC Traditional name: disodium hydrate thymidine 5'-monophosphate
• Synonyms: 5′-Thymidylic acid disodium salt; TMP; dTMP; Thymidine 5′-monophosphate disodium salt hydrate

Database IDs

• CAS Number: 33430-62-5
• EC Number: 251-518-0
• MDL Number: MFCD09039259
• Beilstein Number: 4086927
• PubChem SID: 162226721
• PubChem CID: 57369644

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

• 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%

DETAILS

Sigma Aldrich - T7004

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. T7004.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.