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6-Mercaptopurine monohydrate

CAT: 0063-12652909Size: 5 gDry Ice: NoHazardous: No
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CAS Number
6112-76-1

Chemical Information

6-Mercaptopurine Monohydrate

Mercaptopurine hydrate is a hydrate. It contains a mercaptopurine.

CAS Number6112-76-1
PubChem CID2724350
IUPAC Name3,7-dihydropurine-6-thione;hydrate
Molecular FormulaC5H6N4OS
Molecular Weight170.20
Topological Polar Surface Area86.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity190
SMILES
C1=NC2=C(N1)C(=S)N=CN2.O
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
WFFQYWAAEWLHJC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-Mercaptopurine Monohydrate
CAS: 6112-76-1
CID: 2724350
Formula: C5H6N4OS
MW: 170.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight170.20
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass170.02623200
Monoisotopic Mass170.02623200
Topological Polar Surface Area86.2 Ų
Heavy Atom Count11
Formal Charge0
Complexity190
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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