2-chloro-6-(morpholin-4-yl)-9H-purine

• ChemBase ID: 124461
• Molecular Formular: C9H10ClN5O
• Molecular Mass: 239.6616
• Monoisotopic Mass: 239.05738765
• SMILES: c1(c2c(nc(n1)Cl)[nH]cn2)N1CCOCC1
• Canonical SMILES: Clc1nc(N2CCOCC2)c2c(n1)[nH]cn2
• InChI: InChI=1S/C9H10ClN5O/c10-9-13-7-6(11-5-12-7)8(14-9)15-1-3-16-4-2-15/h5H,1-4H2,(H,11,12,13,14)
• InChIKey: SADWLAUYKSMNMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(morpholin-4-yl)-9H-purine
• IUPAC Traditional name: 2-chloro-6-(morpholin-4-yl)-9H-purine
• Synonyms: 4-(2-chloro-9H-purin-6-yl)morpholine

Database IDs

• PubChem SID: 162218814
• PubChem CID: 3274603

CALCULATED PROPERTIES

• Acid pKa: 9.583688
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0959407
• LogD (pH = 7.4): 1.0934595
• Log P: 1.096007
• Molar Refractivity: 60.9006 cm^3
• Polarizability: 22.747585 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true