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

• ChemBase ID: 171667
• Molecular Formular: C13H16IN5O4
• Molecular Mass: 433.20171
• Monoisotopic Mass: 433.02470202
• SMILES: n1c(nc2c(c1N)ncn2[C@H]1C2[C@H]([C@H](O1)CO)OC(O2)(C)C)I
• Canonical SMILES: OC[C@H]1O[C@H](C2[C@H]1OC(O2)(C)C)n1cnc2c1nc(I)nc2N
• InChI: InChI=1S/C13H16IN5O4/c1-13(2)22-7-5(3-20)21-11(8(7)23-13)19-4-16-6-9(15)17-12(14)18-10(6)19/h4-5,7-8,11,20H,3H2,1-2H3,(H2,15,17,18)/t5-,7+,8?,11-/m1/s1
• InChIKey: KNWSBURSUIDKHK-INWNYVOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aS,4R,6R)-6-(6-amino-2-iodo-9H-purin-9-yl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methanol
• IUPAC Traditional name: [(3aS,4R,6R)-6-(6-amino-2-iodopurin-9-yl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanol
• Synonyms: 2-Iodo-2',3'-O-(1-methylethylidene)adenosine; 2-Iodo Adenosine 2',3'-Acetonide

Database IDs

• CAS Number: 141018-25-9
• PubChem SID: 164227577
• PubChem CID: 59205658

CALCULATED PROPERTIES

• Acid pKa: 14.58364
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.6573184
• LogD (pH = 7.4): 0.6573213
• Log P: 0.65732133
• Molar Refractivity: 88.1057 cm^3
• Polarizability: 34.938164 Å^3
• Polar Surface Area: 117.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 179-184°C

Safety Information

• Storage Condition: -20°C Freezer