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...

General Information

Structure

Molecular Formula

C₄H₃N₃O₄

Molecular Mass

157.08432

Exact Mass

157.01235559

Charge

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-]

Calculated Properties

JChem

LogD (pH = 7.4)

-2.54

LogD (pH = 5.5)

-1.26

Log P

-1.09

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

5.79

Polar Surface Area

101.34

Polarizability

11.71

Molar Refractivity

31.26

LOG S

-1.66

Data Source

Names and Identifiers

Synonyms

5-Nitrouracil5-Nitropyrimidine-2,4(1H,3H)-dione2,4-Dihydroxy-5-nitropyrimidine5-nitropyrimidine-2,4(1H,3H)-dione2,4-DIHYDROXY-5-NITRO PYRIMIDINE2,4-二羟基-5-硝基嘧啶5-Nitrouracil5-硝基脲嘧啶2,4-Dihydroxy-5-nitropyrimidine5-Nitropyrimidine-2,4-diol5-Nitro-2,4-dihydroxypyrimidine5-Nitro-2,4(1H,3H)-pyrimidinedioneNSC 97905-硝基尿嘧啶5-nitro-1,2,3,4-tetrahydropyrimidine-2,4-dione5-nitrouracil

IUPAC Traditional name

5-nitrouracil

IUPAC name

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

Names and Identifiers

Registration numbers

EC Number

210-250-4

MDL Number

MFCD00006021

CAS Number

611-08-5