2-[6-amino-8-(morpholin-4-yl)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase ID: 186069
• Molecular Formular: C14H20N6O5
• Molecular Mass: 352.3458
• Monoisotopic Mass: 352.14951777
• SMILES: n1(c(nc2c1ncnc2N)N1CCOCC1)C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1c(nc2c1ncnc2N)N1CCOCC1
• InChI: InChI=1S/C14H20N6O5/c15-11-8-12(17-6-16-11)20(13-10(23)9(22)7(5-21)25-13)14(18-8)19-1-3-24-4-2-19/h6-7,9-10,13,21-23H,1-5H2,(H2,15,16,17)
• InChIKey: MRRXXEGKMDBWFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-amino-8-(morpholin-4-yl)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC Traditional name: 2-[6-amino-8-(morpholin-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

Database IDs

• PubChem SID: 164241979
• PubChem CID: 3842735

CALCULATED PROPERTIES

• Acid pKa: 12.452188
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -1.5792656
• LogD (pH = 7.4): -1.5180153
• Log P: -1.5171704
• Molar Refractivity: 86.172 cm^3
• Polarizability: 33.0322 Å^3
• Polar Surface Area: 152.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds