CAS 67831-84-9|2-sulfanyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one|3,7-Dihydro-2-thio-4H-pyrrolo[2,3-d]pyrimidin-4-one|3,7-Dihydro-2-mercapto-4H-pyrrolo[2,3-d]pyrimidin-4-one|2-sulfanyl-3H,7H-pyrrolo[...

General Information

Structure

Molecular Formula

C₆H₅N₃OS

Molecular Mass

167.1884

Exact Mass

167.0153328

Charge

InChI

InChI=1S/C6H5N3OS/c10-5-3-1-2-7-4(3)8-6(11)9-5/h1-2H,(H3,7,8,9,10,11)

InChIKey

QCZHCRBHXAFBDJ-UHFFFAOYSA-N

Canonic Smiles

Sc1[nH]c(=O)c2c(n1)[nH]cc2

Isomeric Smiles

[nH]1ccc2c1nc([nH]c2=O)S

Calculated Properties

JChem

Acid pKa

6.366825

H Acceptors

H Donor

LogD (pH = 5.5)

0.9012046

LogD (pH = 7.4)

0.12279387

Log P

0.92952704

Molar Refractivity

44.6703

Polarizability

15.834865

Polar Surface Area

57.25

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

2-sulfanyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one

Synonyms

3,7-Dihydro-2-thio-4H-pyrrolo[2,3-d]pyrimidin-4-one3,7-Dihydro-2-mercapto-4H-pyrrolo[2,3-d]pyrimidin-4-one3,7-Dihydro-2-sulphanyl-4H-pyrrolo[2,3-d]pyrimidin-4-oneNSC 259761,2,3,7-Tetrahydro-2-thioxo-4H-pyrrolo[2,3-d]pyrimidin-4-one7-Deaza-6-hydroxy-2-mercaptopurine2-Thioxo-7-deazahypoxanthine7-Deaza-2-mercapto-hypoxanthine

IUPAC Traditional name

2-sulfanyl-3H,7H-pyrrolo[2,3-d]pyrimidin-4-one

Names and Identifiers

Registration numbers

PubChem SID

CAS Number

MDL Number

PubChem CID