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

• ChemBase ID: 131917
• Molecular Formular: C10H14N2O4
• Molecular Mass: 226.22916
• Monoisotopic Mass: 226.09535694
• SMILES: Cc1cn(c(=O)[nH]c1=O)[C@H]1CC[C@H](O1)CO
• Canonical SMILES: Cc1cn([C@H]2CC[C@H](O2)CO)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H14N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1
• InChIKey: XKKCQTLDIPIRQD-JGVFFNPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: thymidine, 3'-deoxy-
• Synonyms: 1-((2R,5S)-5-(Hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione; DDT; 3′-Deoxythymidine; 2′,3′-Dideoxythymidine; 2′,3′-二脱氧胸腺嘧啶核苷; 2′,3′-二脱氧胸苷

Database IDs

• CAS Number: 3416-05-5
• MDL Number: MFCD00010570
• Beilstein Number: 21884
• PubChem SID: 162226194; 24858854; 24859405
• PubChem CID: 65119

CALCULATED PROPERTIES

• Acid pKa: 9.960478
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4104157
• LogD (pH = 7.4): -0.41158038
• Log P: -0.41040084
• Molar Refractivity: 54.6181 cm^3
• Polarizability: 21.309355 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-153 °C; 155-156 °C(lit.)
• Optical Rotation: [α]19/D +20.0°, c = 0.6 in H2O; [α]20/D +20±2°, c = 1% in H2O

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Pharmacology Properties

• Gene Information: mouse ... Esr1(13982)

Product Information

• Purity: ≥95% (HPLC); 95+%; 98%
• Impurities: ≤1% water
• Empirical Formula (Hill Notation): C10H14N2O4

DETAILS

Sigma Aldrich - 323616

包装
25, 100 mg in glass bottle
Application
抗病毒和抗癌的研究工具。1