CAS 611-08-5|5-Nitrouracil|5-nitrouracil|5-nitro-1,2,3,4-tetrahydropyrimidine-2,4-dione|5-Nitropyrimidine-2,4(1H,3H)-dione|2,4-Dihydroxy-5-nitropyrimidine|5-nitropyrimidine-2,4(1H,3H)-dione|2,4-DIHY...

基本信息

化学结构

分子式

C₄H₃N₃O₄

分子量

157.08432

精确质量

157.01235559

电荷

InChI

InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)

InChIKey

TUARVSWVPPVUGS-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1c[nH]c(=O)[nH]c1=O

Isomeric Smiles

[nH]1c(=O)c(c[nH]c1=O)[N+](=O)[O-]

计算属性

JChem

LogD (pH = 7.4)

-2.54

LogD (pH = 5.5)

-1.26

Log P

-1.09

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

true

Acid pKa

5.79

极化表面积

101.34

极化性

11.71

摩尔折射率

31.26

LOG S

-1.66

数据来源

名称和标识

别名

5-Nitrouracil5-Nitropyrimidine-2,4(1H,3H)-dione2,4-Dihydroxy-5-nitropyrimidine5-nitropyrimidine-2,4(1H,3H)-dione2,4-DIHYDROXY-5-NITRO PYRIMIDINE5-硝基脲嘧啶2,4-二羟基-5-硝基嘧啶5-Nitrouracil2,4-Dihydroxy-5-nitropyrimidine5-Nitro-2,4-dihydroxypyrimidineNSC 97905-Nitropyrimidine-2,4-diol5-Nitro-2,4(1H,3H)-pyrimidinedione5-硝基尿嘧啶5-nitro-1,2,3,4-tetrahydropyrimidine-2,4-dione5-nitrouracil

IUPAC传统名

5-nitrouracil

IUPAC标准名

5-nitro-1,2,3,4-tetrahydropyrimidine-2,4-dione

名称和标识

数据登录号

Beilstein号

10410

EC号

210-250-4

MDL号

MFCD00006021