CAS 50-89-5|1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione|thymidine|1-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydro-furan-2-yl)-5-methylpy...

基本信息

化学结构

分子式

C₁₀H₁₄N₂O₅

分子量

242.22856

精确质量

242.09027156

电荷

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

Canonic Smiles

OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O

Isomeric Smiles

c1(=O)[nH]c(=O)c(cn1[C@@H]1O[C@@H]([C@H](C1)O)CO)C

计算属性

JChem

Acid pKa

9.960277

质子受体

质子供体

LogD (pH = 5.5)

-1.1190685

LogD (pH = 7.4)

-1.1202337

Log P

-1.1190536

摩尔折射率

55.412

极化性

22.001661

极化表面积

99.1

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

IUPAC标准名

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

IUPAC传统名

thymidine

别名

1-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydro-furan-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione胸腺嘧啶核苷dT1-(2-脱氧-β-D-呋喃核糖)-5-甲基尿嘧啶2′-Deoxythymidine2′-脱氧胸苷1-(2-Deoxy-β-D-ribofuranosyl)-5-methyluracil1-(2-Deoxy-β-D-ribofuranosyl)thymine胸苷Thymidine1-(2-脱氧-β-D-呋喃核糖)胸苷Thymine deoxyriboside

名称和标识

数据登录号

CAS号

50-89-5

PubChem CID

5789

PubChem SID

1620356202490058824899996

MDL号

MFCD00006537

EC号

200-070-4