5,7-dimethyl-5H,6H,7H,8H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione

• ChemBase ID: 179758
• Molecular Formular: C7H7N5O2
• Molecular Mass: 193.16278
• Monoisotopic Mass: 193.05997449
• SMILES: n1(c(=O)n(c2c(c1=O)nncn2)C)C
• Canonical SMILES: Cn1c2ncnnc2c(=O)n(c1=O)C
• InChI: InChI=1S/C7H7N5O2/c1-11-5-4(10-9-3-8-5)6(13)12(2)7(11)14/h3H,1-2H3
• InChIKey: LGLSGALYZJZNIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-5H,6H,7H,8H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione
• IUPAC Traditional name: 5,7-dimethyl-5H,6H,7H,8H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione
• Synonyms: Isofervenulin

Database IDs

• CAS Number: 16044-79-4
• PubChem SID: 164235668
• PubChem CID: 334780

CALCULATED PROPERTIES

• Polarizability: 16.70553 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0882827
• LogD (pH = 7.4): -1.0882827
• Log P: -1.0882827
• Molar Refractivity: 48.2578 cm^3

PROPERTIES

Pharmacology Properties

• Mechanism of Action: Protein tyrosine phosphatase inhibitor

Product Information

• Application(s): Antibiotic; Virucide