9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(piperazin-1-yl)-6,9-dihydro-1H-purin-6-one

• ChemBase ID: 186326
• Molecular Formular: C14H20N6O5
• Molecular Mass: 352.3458
• Monoisotopic Mass: 352.14951777
• SMILES: n1(c(nc2c1nc[nH]c2=O)N1CCNCC1)[C@@H]1[C@H]([C@H]([C@@H](O1)CO)O)O
• Canonical SMILES: OC[C@@H]1O[C@@H]([C@H]([C@H]1O)O)n1c(nc2c1nc[nH]c2=O)N1CCNCC1
• InChI: InChI=1S/C14H20N6O5/c21-5-7-9(22)10(23)13(25-7)20-11-8(12(24)17-6-16-11)18-14(20)19-3-1-15-2-4-19/h6-7,9-10,13,15,21-23H,1-5H2,(H,16,17,24)/t7-,9-,10-,13-/m0/s1
• InChIKey: BDPVKQAEONBPSN-PYSAPBNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(piperazin-1-yl)-6,9-dihydro-1H-purin-6-one
• IUPAC Traditional name: 9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(piperazin-1-yl)-1H-purin-6-one

Database IDs

• PubChem SID: 164242236
• PubChem CID: 16396552

CALCULATED PROPERTIES

• Acid pKa: 9.192803
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -5.1801624
• LogD (pH = 7.4): -3.6211176
• Log P: -2.6984832
• Molar Refractivity: 85.9891 cm^3
• Polarizability: 32.39652 Å^3
• Polar Surface Area: 144.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds