[(3aS,4R,6R,6aS)-6-(6-amino-9H-purin-9-yl)-2-ethoxy-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methanol

• ChemBase ID: 82959
• Molecular Formular: C13H17N5O5
• Molecular Mass: 323.30458
• Monoisotopic Mass: 323.12296867
• SMILES: n1([C@H]2[C@@H]3[C@@H](OC(O3)OCC)[C@H](O2)CO)c2c(c(ncn2)N)nc1
• Canonical SMILES: CCOC1O[C@H]2[C@@H](O1)[C@H](O[C@H]2n1cnc2c1ncnc2N)CO
• InChI: InChI=1S/C13H17N5O5/c1-2-20-13-22-8-6(3-19)21-12(9(8)23-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12-13,19H,2-3H2,1H3,(H2,14,15,16)/t6-,8+,9+,12-,13?/m1/s1
• InChIKey: GSAINKDJWMWPIU-OKLRUCCVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aS,4R,6R,6aS)-6-(6-amino-9H-purin-9-yl)-2-ethoxy-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methanol
• IUPAC Traditional name: [(3aS,4R,6R,6aS)-6-(6-aminopurin-9-yl)-2-ethoxy-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methanol
• Synonyms: [6-(6-amino-9H-purin-9-yl)-2-ethoxytetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanol

Database IDs

• CAS Number: 175203-92-6
• MDL Number: MFCD02058013
• PubChem SID: 162070078
• PubChem CID: 56845498

CALCULATED PROPERTIES

• Acid pKa: 14.583633
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -0.0993627
• LogD (pH = 7.4): 0.044233706
• Log P: 0.046439804
• Molar Refractivity: 76.76 cm^3
• Polarizability: 30.187338 Å^3
• Polar Surface Area: 126.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true