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

• ChemBase ID: 194057
• Molecular Formular: C15H22N6O5
• Molecular Mass: 366.37238
• Monoisotopic Mass: 366.16516783
• SMILES: n1(c(nc2c1nc[nH]c2=O)N1CCN(CC1)C)C1[C@H]([C@H]([C@@H](O1)CO)O)O
• Canonical SMILES: OC[C@@H]1OC([C@H]([C@H]1O)O)n1c(nc2c1nc[nH]c2=O)N1CCN(CC1)C
• InChI: InChI=1S/C15H22N6O5/c1-19-2-4-20(5-3-19)15-18-9-12(16-7-17-13(9)25)21(15)14-11(24)10(23)8(6-22)26-14/h7-8,10-11,14,22-24H,2-6H2,1H3,(H,16,17,25)/t8-,10-,11-,14?/m0/s1
• InChIKey: ULNYWSYTZHUVLX-ZAXYBPHKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249967
• PubChem CID: 16398229

CALCULATED PROPERTIES

• Acid pKa: 8.947142
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -3.5765908
• LogD (pH = 7.4): -2.0768397
• Log P: -1.9495944
• Molar Refractivity: 91.2838 cm^3
• Polarizability: 34.212963 Å^3
• Polar Surface Area: 135.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds