(2R,3R,4S,5R)-2-{6-[bis(2-hydroxyethyl)amino]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase ID: 182807
• Molecular Formular: C14H21N5O6
• Molecular Mass: 355.34644
• Monoisotopic Mass: 355.14918342
• SMILES: n1([C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)c2c(nc1)c(ncn2)N(CCO)CCO
• Canonical SMILES: OCCN(c1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO)CCO
• InChI: InChI=1S/C14H21N5O6/c20-3-1-18(2-4-21)12-9-13(16-6-15-12)19(7-17-9)14-11(24)10(23)8(5-22)25-14/h6-8,10-11,14,20-24H,1-5H2/t8-,10-,11-,14-/m1/s1
• InChIKey: YBTVDTYXXXGYIU-IDTAVKCVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R)-2-{6-[bis(2-hydroxyethyl)amino]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC Traditional name: (2R,3R,4S,5R)-2-{6-[bis(2-hydroxyethyl)amino]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol

Database IDs

• PubChem SID: 164238717
• PubChem CID: 16395540

CALCULATED PROPERTIES

• Acid pKa: 12.453349
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): -2.6007543
• LogD (pH = 7.4): -2.535108
• Log P: -2.534198
• Molar Refractivity: 85.5084 cm^3
• Polarizability: 33.19379 Å^3
• Polar Surface Area: 157.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds