6-amino-2,7,8,9-tetrahydro-1H-purine-2,8-dione

• ChemBase ID: 125239
• Molecular Formular: C5H5N5O2
• Molecular Mass: 167.1255
• Monoisotopic Mass: 167.04432443
• SMILES: O=c1[nH]c2nc(=O)[nH]c(c2[nH]1)N
• Canonical SMILES: O=c1[nH]c(N)c2c(n1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C5H5N5O2/c6-2-1-3(9-4(11)7-1)10-5(12)8-2/h(H5,6,7,8,9,10,11,12)
• InChIKey: XFBOJHLYDJZYSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2,7,8,9-tetrahydro-1H-purine-2,8-dione
• IUPAC Traditional name: 2,8-dihydroxyadenine
• Synonyms: 2,8-Dihydroxyadenine

Database IDs

• CAS Number: 30377-37-8
• PubChem SID: 162219589
• PubChem CID: 92268
• Chemspider ID: 83302
• MeSH Name: 2,8-dihydroxyadenine
• Wikipedia Title: 2,8-Dihydroxyadenine

CALCULATED PROPERTIES

• Acid pKa: 7.75429
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.816223
• LogD (pH = 7.4): -1.9550415
• Log P: -1.813873
• Molar Refractivity: 47.6078 cm^3
• Polarizability: 13.894729 Å^3
• Polar Surface Area: 108.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true