4a-hydroxy-6-methyl-2H,4aH,5H,6H,7H,8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione hydrochloride

• ChemBase ID: 191506
• Molecular Formular: C6H8ClN5O3
• Molecular Mass: 233.61242
• Monoisotopic Mass: 233.03156682
• SMILES: C12(C(=NNC=N2)NC(=O)N(C1=O)C)O.Cl
• Canonical SMILES: O=C1NC2=NNC=NC2(C(=O)N1C)O.Cl
• InChI: InChI=1S/C6H7N5O3.ClH/c1-11-4(12)6(14)3(9-5(11)13)10-8-2-7-6;/h2,14H,1H3,(H,7,8)(H,9,10,13);1H
• InChIKey: WTCJKSMIUAKGDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4a-hydroxy-6-methyl-2H,4aH,5H,6H,7H,8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione hydrochloride
• IUPAC Traditional name: 4a-hydroxy-6-methyl-2H,8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione hydrochloride

Database IDs

• PubChem SID: 164247416
• PubChem CID: 14261215

CALCULATED PROPERTIES

• Acid pKa: 9.007579
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.5505435
• LogD (pH = 7.4): -1.559197
• Log P: -1.5485922
• Molar Refractivity: 53.492 cm^3
• Polarizability: 16.262451 Å^3
• Polar Surface Area: 106.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds