6-Mercaptopurine monohydrate

CAS Registry Number®

6112-76-1
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CAS Name

6-Mercaptopurine monohydrate

Molecular Formula

C5H4N4S.H2O

Cite this Page

6-Mercaptopurine monohydrate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?ref=6112-76-1 (retrieved 2021-11-28) (CAS RN: 6112-76-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    313-315 °C (decomp)

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C5H4N4S.H2O/c10-5-3-4(7-1-6-3)8-2-9-5;/h1-2H,(H2,6,7,8,9,10);1H2

InChIKey

InChIKey=WFFQYWAAEWLHJC-UHFFFAOYSA-N

SMILES

S=C1C2=C(NC=N1)N=CN2.O

Canonical SMILES

S=C1N=CNC=2N=CNC12.O

Other Names for this Substance

  • 6H-Purine-6-thione, 1,2,3,9-tetrahydro-, hydrate (1:1)
  • Purine-6-thiol, monohydrate
  • 6H-Purine-6-thione, 1,7-dihydro-, monohydrate
  • 6-Mercaptopurine monohydrate
  • 9H-Purine-6-thiol hydrate