(8Z)-3-amino-2-(ethoxycarbonyl)-8-(hydroxyimino)-7,7-dimethyl-5H,7H,8H-pyrano[3,4-b]pyrazin-4-ium-4-olate

• ChemBase ID: 205490
• Molecular Formular: C12H16N4O5
• Molecular Mass: 296.27924
• Monoisotopic Mass: 296.11206963
• SMILES: [n+]1(c2c(nc(c1N)C(=O)OCC)/C(=N/O)/C(OC2)(C)C)[O-]
• Canonical SMILES: CCOC(=O)c1nc2c([n+](c1N)[O-])COC(/C/2=N\O)(C)C
• InChI: InChI=1S/C12H16N4O5/c1-4-20-11(17)8-10(13)16(19)6-5-21-12(2,3)9(15-18)7(6)14-8/h18H,4-5,13H2,1-3H3/b15-9-
• InChIKey: XIQSKHAPZVCGHA-DHDCSXOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8Z)-3-amino-2-(ethoxycarbonyl)-8-(hydroxyimino)-7,7-dimethyl-5H,7H,8H-pyrano[3,4-b]pyrazin-4-ium-4-olate
• IUPAC Traditional name: (8Z)-3-amino-2-(ethoxycarbonyl)-8-(hydroxyimino)-7,7-dimethyl-5H-pyrano[3,4-b]pyrazin-4-ium-4-olate

Database IDs

• PubChem SID: 164261400
• PubChem CID: 6875179

CALCULATED PROPERTIES

• Acid pKa: 5.06606
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.30587992
• LogD (pH = 7.4): -1.1845962
• Log P: 0.8710329
• Molar Refractivity: 73.6715 cm^3
• Polarizability: 27.203743 Å^3
• Polar Surface Area: 132.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds