2-amino-3,4,5,6,7,8-hexahydropteridine-4,6,7-trione

• ChemBase ID: 185672
• Molecular Formular: C6H5N5O3
• Molecular Mass: 195.1356
• Monoisotopic Mass: 195.03923905
• SMILES: c12c([nH]c(=O)c(=O)[nH]2)c(=O)[nH]c(n1)N
• Canonical SMILES: Nc1[nH]c(=O)c2c(n1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C6H5N5O3/c7-6-10-2-1(3(12)11-6)8-4(13)5(14)9-2/h(H,8,13)(H4,7,9,10,11,12,14)
• InChIKey: SFLOGVVDXPCWGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,4,5,6,7,8-hexahydropteridine-4,6,7-trione
• IUPAC Traditional name: 2-amino-5,8-dihydro-3H-pteridine-4,6,7-trione

Database IDs

• PubChem SID: 164241582
• PubChem CID: 10291

CALCULATED PROPERTIES

• Acid pKa: 6.628889
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.384214
• LogD (pH = 7.4): -2.9688845
• Log P: -2.3500345
• Molar Refractivity: 52.7482 cm^3
• Polarizability: 15.885007 Å^3
• Polar Surface Area: 125.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds