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

• ChemBase ID: 184370
• Molecular Formular: C14H20N6O6
• Molecular Mass: 368.3452
• Monoisotopic Mass: 368.14443239
• SMILES: n1(c(nc2c1nc(nc2O)N)N1CCOCC1)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(nc2c1nc(N)nc2O)N1CCOCC1
• InChI: InChI=1S/C14H20N6O6/c15-13-17-10-7(11(24)18-13)16-14(19-1-3-25-4-2-19)20(10)12-9(23)8(22)6(5-21)26-12/h6,8-9,12,21-23H,1-5H2,(H3,15,17,18,24)/t6-,8-,9-,12-/m1/s1
• InChIKey: BNDIZWMKIIMLTJ-WOUKDFQISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240280
• PubChem CID: 1747893

CALCULATED PROPERTIES

• Acid pKa: 11.505449
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): -1.1419588
• LogD (pH = 7.4): -1.1419835
• Log P: -1.1419498
• Molar Refractivity: 88.0989 cm^3
• Polarizability: 33.714573 Å^3
• Polar Surface Area: 172.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds