1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2H3)methyl-1,2,3,4-tetrahydro(6-2H)pyrimidine-2,4-dione

• ChemBase编号: 134922
• 分子式: C10H14N2O6
• 平均质量: 258.22796
• 单一同位素质量: 258.08518618
• SMILES: c1c(c(=O)[nH]c(=O)n1[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O)C
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
• InChIKey: DWRXFEITVBNRMK-JXOAFFINSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(^2H₃)methyl-1,2,3,4-tetrahydro(6-^2H)pyrimidine-2,4-dione
• IUPAC传统名: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(^2H₃)methyl(6-^2H)-3H-pyrimidine-2,4-dione
• 别名: 2′-羟基胸腺嘧啶核苷-甲基-d3,6-d1; 5-甲基-d3-尿苷-6-d1; 2′-Hydroxythymidine-methyl-d3,6-d1; 5-Methyl-d3-uridine-6-d1; 1-β-D-Ribofuranosylthymine-d4; 5-Methyl-1-β-D-ribofuranosyl-2,4(1H,3H)-pyrimidinedione-d4; Ribothymidine-d4; Thymine Riboside-d4; β-D-Ribofuranoside Τhymine-1-d4; 5-Methyl Uridine-d4

登记号

• MDL号: MFCD08704887
• PubChem SID: 162229197
• PubChem CID: 71308982

理论计算性质

• Acid pKa: 9.954823
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.0197067
• LogD (pH = 7.4): -2.0208867
• Log P: -2.0196917
• 摩尔折射率: 56.9227 cm^3
• 极化性: 22.704432 Å^3
• 极化表面积: 119.33 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: 183-187 °C(lit.)
• 质量偏移: M+4

产品相关信息

• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 262.18 by atom % calculation
• Empirical Formula (Hill Notation): C10D4H10N2O6

详细说明

Sigma Aldrich - 616648

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - M338192

Labelled 5-Methyl Uridine. A primary degradation product of tRNA, an urinary nucleoside as biological marker for patients with colorectal cancer.

参考文献

• Borek, E., et al.: Cancer Res., 37, 3362 (1977)
• Sander, G., et al.: Clin. Sci.,71, 367 (1977)
• Sander, G., et al.: Ann. Nutr. Metab., 30, 137 (1977)
• Rasmuson, T., et al.: Acta Oncol., 34, 61 (1977)