CAS 342-69-8|6-METHYLMERCAPTOPURINE RIBONUCLEOSIDE|6-(methylthio) inosine|6-(Methylthio)-9-β-D-ribofuranosyl-9H-purine|(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylsulfanyl)-9H-purin-9-yl]oxolan...

General Information

Structure

Molecular Formula

C₁₁H₁₄N₄O₄S

Molecular Mass

298.31826

Exact Mass

298.07357595

Charge

InChI

InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1

InChIKey

ZDRFDHHANOYUTE-IOSLPCCCSA-N

Canonic Smiles

OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2SC

Isomeric Smiles

n1c2c(ncnc2SC)n(c1)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)CO

Calculated Properties

JChem

LogD (pH = 7.4)

-0.63

LogD (pH = 5.5)

-0.67

Log P

-0.63

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

4.41

Polar Surface Area

113.52

Polarizability

28.76

Molar Refractivity

71.25

LOG S

-2.22

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

6-(methylthio) inosine

Synonyms

6-METHYLMERCAPTOPURINE RIBONUCLEOSIDE6-(Methylthio)-9-β-D-ribofuranosyl-9H-purine6-METHYLMERCAPTOPURINE RIBOSIDE6-MMPRMethylthioinosine6-Methylthiopurine Riboside6-(methylthio)purine ribonucleoside6-methylmercaptopurine ribonucleosidemethylthioinosine6-methyl MP-riboside6-methylthioinosine6-methyl-9-ribofuranosylpurine-6-thiol6-methylmercaptopurine ribosidemethylmercaptopurine riboside6-MMPRMMPRMe6MPR2-HYDROXYMETHYL-5-(6-METHYLSULFANYL-PURIN-9-YL)-TETRAHYDRO-FURAN-3,4-DIOL6-methylthiopurine riboside6-methyl MP riboside6-S-methyl-6-thioinosine

IUPAC name

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylsulfanyl)-9H-purin-9-yl]oxolane-3,4-diol

Names and Identifiers

Registration numbers

CAS Number

EC Number

PubChem CID

PubChem SID