5-amino-6-nitro-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 2802
• Molecular Formular: C4H4N4O4
• Molecular Mass: 172.09896
• Monoisotopic Mass: 172.02325463
• SMILES: Nc1c([nH]c(=O)[nH]c1=O)[N+](=O)[O-]
• Canonical SMILES: O=c1[nH]c(=O)c(c([nH]1)[N+](=O)[O-])N
• InChI: InChI=1S/C4H4N4O4/c5-1-2(8(11)12)6-4(10)7-3(1)9/h5H2,(H2,6,7,9,10)
• InChIKey: CLOSWQFGCBFNCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-6-nitro-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: @5-amino 6-nitro uracil
• Synonyms: 5-Amino 6-Nitro Uracil

Database IDs

• PubChem SID: 46508998; 160966250
• PubChem CID: 4369374

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.0706134
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6975592
• LogD (pH = 7.4): -2.8508668
• Log P: -1.5955021
• Molar Refractivity: 34.5841 cm^3
• Polarizability: 13.013019 Å^3
• Polar Surface Area: 130.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.12
• LOG S: -1.94
• Solubility (Water): 1.97e+00 g/l

DETAILS

DrugBank - DB03099

Drug information: experimental