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

• ChemBase ID: 129953
• Molecular Formular: C7H7N5O2
• Molecular Mass: 193.16278
• Monoisotopic Mass: 193.05997449
• SMILES: O=c1nc2c(ncnn2C)c(=O)n1C
• Canonical SMILES: O=c1nc2n(C)ncnc2c(=O)n1C
• InChI: InChI=1S/C7H7N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3
• InChIKey: SLGRAIAQIAUZAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethyl-1H,5H,6H,7H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione
• IUPAC Traditional name: toxoflavin
• Synonyms: Toxoflavine; Xanthothricin; Xanthotricin; Toxoflavin

Database IDs

• CAS Number: 84-82-2
• PubChem SID: 162224239
• PubChem CID: 66541
• CHEMBL: 578512
• Chemspider ID: 59912
• Wikipedia Title: Toxoflavin

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.1184458
• LogD (pH = 7.4): -1.1184458
• Log P: -1.1184458
• Molar Refractivity: 46.0117 cm^3
• Polarizability: 16.948042 Å^3
• Polar Surface Area: 77.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Bright yellow solid
• Melting Point: 172–173 °C (dec.)

Safety Information

• LD50: 1.7 mg/kg (IV, mouse); 8.4 mg/kd (oral, mouse)