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

• ChemBase编号: 102791
• 分子式: C10H14N2O5
• 平均质量: 242.22856
• 单一同位素质量: 242.09027156
• SMILES: Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O
• Canonical SMILES: OCC1OC(CC1O)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)
• InChIKey: IQFYYKKMVGJFEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: thymidine; TdR
• 别名: 1-(2-Deoxy-β-D-ribofuranosyl)-5-methyluracil; 1-(2-Deoxy-β-D-ribofuranosyl)thymine; 2'-Deoxythymidine; Thymine deoxyriboside; THYMIDINE; 1-[2-Deoxy-α-D-ribofuranosyl]-5-methyluracil; α-THYMIDINE; 1-(2-Deoxy-α-D-ribofuranosyl)-5-methyluracil; α-Thymidine; 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

登记号

• CAS号: 50-89-5; 4449-43-8
• EC号: 200-070-4
• MDL号: MFCD00006537; MFCD00069766
• PubChem SID: 24900166; 162091265
• PubChem CID: 1134
• CHEMBL: 52609
• DrugBank ID: DB04485
• 医学主题词(MeSH): Thymidine
• 美国药典/FDA物质标识码: VC2W18DGKR
• 维基百科标题: Thymidine

理论计算性质

• Acid pKa: 9.960277
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1190685
• LogD (pH = 7.4): -1.1202337
• Log P: -1.1190536
• 摩尔折射率: 55.412 cm^3
• 极化性: 22.001661 Å^3
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 185 °C; 187 - 189°C
• 沸点: 125 °C
• 疏水性(logP): -1.385

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: XP2071000
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95%; 98%; 99-100%

详细说明

MP Biomedicals - 02156913

Crystalline

MP Biomedicals - 02103056

Crystalline
Purity: 99-100%

Sigma Aldrich - T3763

Other Notes
Unnatural epimer
Application
α-Thymidine (α-Thymidine) is the unnatural epimer of thymidine.