8,10,12-trimethyl-7,11,13-trioxo-4-oxa-3,5,8,10,12-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2,5-trien-5-ium-5-olate

• ChemBase ID: 85131
• Molecular Formular: C10H9N5O5
• Molecular Mass: 279.20896
• Monoisotopic Mass: 279.06036841
• SMILES: n1(c2c(c3no[n+](c3c(=O)n2C)[O-])c(=O)n(c1=O)C)C
• Canonical SMILES: Cn1c(=O)n(C)c2c(c1=O)c1no[n+](c1c(=O)n2C)[O-]
• InChI: InChI=1S/C10H9N5O5/c1-12-7-4(8(16)14(3)10(18)13(7)2)5-6(9(12)17)15(19)20-11-5/h1-3H3
• InChIKey: RBAMQDJSOLCGPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,10,12-trimethyl-7,11,13-trioxo-4-oxa-3,5,8,10,12-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2,5-trien-5-ium-5-olate
• IUPAC Traditional name: 8,10,12-trimethyl-7,11,13-trioxo-4-oxa-3,5,8,10,12-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2,5-trien-5-ium-5-olate
• Synonyms: 5,6,8-trimethyl-4,7,9-trioxo-4,5,6,7,8,9-hexahydropyrimido[5',4':5,6]pyrido[3,4-c][1,2,5]oxadiazol-3-ium-3-olate

Database IDs

• MDL Number: MFCD00831889
• PubChem SID: 162072247
• PubChem CID: 2785553

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.4666
• LogD (pH = 7.4): -1.4666
• Log P: -1.4666
• Molar Refractivity: 95.0308 cm^3
• Polarizability: 22.897379 Å^3
• Polar Surface Area: 112.42 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true