3-[6-amino-8-(morpholin-4-yl)-3H-purin-3-yl]propane-1,2-diol

• ChemBase ID: 184761
• Molecular Formular: C12H18N6O3
• Molecular Mass: 294.30972
• Monoisotopic Mass: 294.14403847
• SMILES: n1c2c(nc1N1CCOCC1)c(ncn2CC(O)CO)N
• Canonical SMILES: OCC(Cn1cnc(c2c1nc(n2)N1CCOCC1)N)O
• InChI: InChI=1S/C12H18N6O3/c13-10-9-11(18(7-14-10)5-8(20)6-19)16-12(15-9)17-1-3-21-4-2-17/h7-8,19-20H,1-6,13H2
• InChIKey: FIDXOFVXFWRKBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-amino-8-(morpholin-4-yl)-3H-purin-3-yl]propane-1,2-diol
• IUPAC Traditional name: 3-[6-amino-8-(morpholin-4-yl)purin-3-yl]propane-1,2-diol

Database IDs

• PubChem SID: 164240671
• PubChem CID: 3093661

CALCULATED PROPERTIES

• Acid pKa: 13.9089155
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -1.0644195
• LogD (pH = 7.4): -1.0595074
• Log P: -1.0594442
• Molar Refractivity: 77.1999 cm^3
• Polarizability: 28.581264 Å^3
• Polar Surface Area: 122.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds