(1R,9R)-1,9-dihydroxy-4,6,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),10,12,14-tetraene-3,5,16-trione

• ChemBase ID: 185700
• Molecular Formular: C13H9N3O5
• Molecular Mass: 287.22766
• Monoisotopic Mass: 287.0542204
• SMILES: [C@]12([C@@](Nc3c1c(=O)[nH]c(=O)[nH]3)(c1c(C2=O)cccc1)O)O
• Canonical SMILES: O=c1[nH]c2N[C@@]3([C@@](c2c(=O)[nH]1)(O)C(=O)c1c3cccc1)O
• InChI: InChI=1S/C13H9N3O5/c17-8-5-3-1-2-4-6(5)13(21)12(8,20)7-9(16-13)14-11(19)15-10(7)18/h1-4,20-21H,(H3,14,15,16,18,19)/t12-,13+/m0/s1
• InChIKey: SHOWDRCJBCGVQW-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R)-1,9-dihydroxy-4,6,8-triazatetracyclo[7.7.0.0^2,^7.0^1^0,^1^5]hexadeca-2(7),10,12,14-tetraene-3,5,16-trione
• IUPAC Traditional name: (1R,9R)-1,9-dihydroxy-4,6,8-triazatetracyclo[7.7.0.0^2,^7.0^1^0,^1^5]hexadeca-2(7),10,12,14-tetraene-3,5,16-trione

Database IDs

• PubChem SID: 164241610
• PubChem CID: 829199

CALCULATED PROPERTIES

• Acid pKa: 9.021649
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.8393379
• LogD (pH = 7.4): -0.8493554
• Log P: -0.83920866
• Molar Refractivity: 77.1465 cm^3
• Polarizability: 25.823572 Å^3
• Polar Surface Area: 127.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds