9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-6,9-dihydro-1H-purin-6-one

• ChemBase ID: 131693
• Molecular Formular: C13H16N4O5
• Molecular Mass: 308.28994
• Monoisotopic Mass: 308.11206963
• SMILES: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)n1cnc2c1nc[nH]c2=O)CO)C
• Canonical SMILES: OC[C@H]1O[C@H]([C@H]2[C@@H]1OC(O2)(C)C)n1cnc2c1nc[nH]c2=O
• InChI: InChI=1S/C13H16N4O5/c1-13(2)21-8-6(3-18)20-12(9(8)22-13)17-5-16-7-10(17)14-4-15-11(7)19/h4-6,8-9,12,18H,3H2,1-2H3,(H,14,15,19)/t6-,8-,9-,12-/m1/s1
• InChIKey: LIEKLUBCIPVWQD-WOUKDFQISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-6,9-dihydro-1H-purin-6-one
• IUPAC Traditional name: 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one
• Synonyms: 2′,3′-O-Isopropylideneinosine

Database IDs

• CAS Number: 2140-11-6
• EC Number: 218-388-7
• MDL Number: MFCD00038002
• PubChem SID: 162225970
• PubChem CID: 102211

CALCULATED PROPERTIES

• Acid pKa: 8.933928
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.77625996
• LogD (pH = 7.4): -0.78718656
• Log P: -0.77611345
• Molar Refractivity: 73.5388 cm^3
• Polarizability: 28.020008 Å^3
• Polar Surface Area: 107.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3