CAS 362-75-4|CAS 21138-44-3|[(3aR,4R,6R,6aR)-6-(6-amino-9H-purin-9-yl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methanol|[(3aR,4R,6R,6aR)-6-(6-aminopurin-9-yl)-2,2-dimethyl-tetrahydrof...

General Information

Structure

Molecular Formula

C₁₃H₁₇N₅O₄

Molecular Mass

307.30518

Exact Mass

307.12805405

Charge

InChI

InChI=1S/C13H17N5O4/c1-13(2)21-8-6(3-19)20-12(9(8)22-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19H,3H2,1-2H3,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1

InChIKey

LCCLUOXEZAHUNS-WOUKDFQISA-N

Canonic Smiles

OC[C@H]1O[C@H]([C@H]2[C@@H]1OC(O2)(C)C)n1cnc2c1ncnc2N

Isomeric Smiles

OC[C@@H]1[C@H]2OC(O[C@H]2[C@@H](O1)n1cnc2c(N)ncnc12)(C)C

Calculated Properties

JChem

Acid pKa

14.58375

H Acceptors

H Donor

LogD (pH = 5.5)

-0.5036791

LogD (pH = 7.4)

-0.39020118

Log P

-0.38853925

Molar Refractivity

75.4026

Polarizability

29.437391

Polar Surface Area

117.54

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

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

IUPAC Traditional name

[(3aR,4R,6R,6aR)-6-(6-aminopurin-9-yl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanol

Synonyms

2',3'-O-Isopropylideneadenosine2′,3′-O-异亚丙基腺苷2′,3′-O-Isopropylideneadenosine2',3'-ISOPROPYLIDENE ADENOSINE2',3'-ISOPROPYLIDENE-ADENOSINE((3aR,4R,6R,6aR)-6-(6-Amino-9H-purin-9-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methanol

Names and Identifiers

Registration numbers

CAS Number

MDL Number

EC Number

Beilstein Number

PubChem CID