1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 131937
• Molecular Formular: C10H14N2O5
• Molecular Mass: 242.22856
• Monoisotopic Mass: 242.09027156
• SMILES: Cc1cn(c(=O)[nH]c1=O)[C@H]1C[C@@H]([C@H](O1)CO)O
• Canonical SMILES: OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
• InChIKey: IQFYYKKMVGJFEH-XLPZGREQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: thymidine
• Synonyms: Thymidine-(methyl-3H)

Database IDs

• CAS Number: 52497-68-4
• MDL Number: MFCD00069767
• PubChem SID: 24900220; 24859305; 162226214
• PubChem CID: 162681

CALCULATED PROPERTIES

• Acid pKa: 9.960277
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1190685
• LogD (pH = 7.4): -1.1202337
• Log P: -1.1190536
• Molar Refractivity: 55.412 cm^3
• Polarizability: 22.001661 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: aqueous ethanol solution; aqueous solution
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: R
• UN Number: 2910
• German water hazard class: -; 3
• Hazard Class: 7
• RID/ADR: UN 2910 7
• Storage Temperature: 2-8°C

Product Information

• Extent of Labeling: 1-2 Ci/mmol; 4-5 Ci/mmol

DETAILS

Sigma Aldrich - T4688

包装
Combi-vial

Sigma Aldrich - 322229

包装
Combi-vial
Physical form
Aqueous solution containing 2% ethanol