9-[(3aR,4R,6R,6aS)-6-(aminomethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-9H-purin-6-amine

• ChemBase ID: 796992
• Molecular Formular: C13H18N6O3
• Molecular Mass: 306.32042
• Monoisotopic Mass: 306.14403847
• SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CN)[C@H]2[C@H]1OC(O2)(C)C
• Canonical SMILES: NC[C@H]1O[C@H]([C@H]2[C@H]1OC(O2)(C)C)n1cnc2c1ncnc2N
• InChI: InChI=1S/C13H18N6O3/c1-13(2)21-8-6(3-14)20-12(9(8)22-13)19-5-18-7-10(15)16-4-17-11(7)19/h4-6,8-9,12H,3,14H2,1-2H3,(H2,15,16,17)/t6-,8+,9-,12-/m1/s1
• InChIKey: RGJLVQRLOVOJRF-IQEPQDSISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(3aR,4R,6R,6aS)-6-(aminomethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-9H-purin-6-amine
• IUPAC Traditional name: 9-[(3aR,4R,6R,6aS)-6-(aminomethyl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
• Synonyms: 5'-AMino-5'-deoxy-2',3'-O-(1-Methylethylidene)-adenosine

Database IDs

• CAS Number: 21950-36-7

CALCULATED PROPERTIES

• Acid pKa: 18.535522
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -3.5880134
• LogD (pH = 7.4): -2.4599707
• Log P: -0.49542105
• Molar Refractivity: 77.0601 cm^3
• Polarizability: 30.29439 Å^3
• Polar Surface Area: 123.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%