8-amino-1,3,7-trimethyl-1H,2H,3H,4H-benzo[g]pteridine-2,4-dione

• ChemBase ID: 183572
• Molecular Formular: C13H13N5O2
• Molecular Mass: 271.27462
• Monoisotopic Mass: 271.10692468
• SMILES: n1(c2c(c(=O)n(c1=O)C)nc1c(n2)cc(c(c1)C)N)C
• Canonical SMILES: Cc1cc2nc3c(nc2cc1N)n(C)c(=O)n(c3=O)C
• InChI: InChI=1S/C13H13N5O2/c1-6-4-8-9(5-7(6)14)16-11-10(15-8)12(19)18(3)13(20)17(11)2/h4-5H,14H2,1-3H3
• InChIKey: MQZPSLQSYHKJHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-1,3,7-trimethyl-1H,2H,3H,4H-benzo[g]pteridine-2,4-dione
• IUPAC Traditional name: 8-amino-1,3,7-trimethylbenzo[g]pteridine-2,4-dione

Database IDs

• PubChem SID: 164239482
• PubChem CID: 762616

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8251062
• LogD (pH = 7.4): 0.8253228
• Log P: 0.82532555
• Molar Refractivity: 72.8642 cm^3
• Polarizability: 27.80704 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds