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

• ChemBase ID: 186194
• Molecular Formular: C16H24N6O6
• Molecular Mass: 396.39836
• Monoisotopic Mass: 396.17573252
• SMILES: n1(c(nc2c1nc[nH]c2=O)N1CCN(CC1)CCO)[C@@H]1[C@H]([C@H]([C@@H](O1)CO)O)O
• Canonical SMILES: OCCN1CCN(CC1)c1nc2c(n1[C@H]1O[C@H]([C@@H]([C@@H]1O)O)CO)nc[nH]c2=O
• InChI: InChI=1S/C16H24N6O6/c23-6-5-20-1-3-21(4-2-20)16-19-10-13(17-8-18-14(10)27)22(16)15-12(26)11(25)9(7-24)28-15/h8-9,11-12,15,23-26H,1-7H2,(H,17,18,27)/t9-,11-,12-,15-/m0/s1
• InChIKey: NSJDMSBFUJXXCX-OXUWNYNTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242104
• PubChem CID: 16396506

CALCULATED PROPERTIES

• Acid pKa: 8.944569
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): -4.1161203
• LogD (pH = 7.4): -2.7100246
• Log P: -2.6200457
• Molar Refractivity: 97.5761 cm^3
• Polarizability: 36.720234 Å^3
• Polar Surface Area: 155.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds