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6-Ethylmercaptopurine

CAT: 0926-FE08008-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-FE08008-01Size:25 mg
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CAS Number
5417-84-5
Synonyms
6-Ethylthiopurine
MDL Number
MFCD00022655
Smiles
CCSC1=NC=NC2=C1NC=N2
Molecular Formula
C7H8N4S
Molecular Weight
180.23 g/mol
Controlled
No

Chemical Information

6-Ethylmercaptopurine

6-Ethylthiopurine is a thiopurine.

CAS Number5417-84-5
PubChem CID94971
IUPAC Name6-ethylsulfanyl-7H-purine
Molecular FormulaC7H8N4S
Molecular Weight180.23
XLogP1.5
Topological Polar Surface Area79.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity154
SMILES
CCSC1=NC=NC2=C1NC=N2
InChI
InChI=1S/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)
InChIKey
XTJLAIOQORFEOI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-Ethylmercaptopurine
CAS: 5417-84-5
CID: 94971
Formula: C7H8N4S
MW: 180.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight180.23
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass180.04696745
Monoisotopic Mass180.04696745
Topological Polar Surface Area79.8 Ų
Heavy Atom Count12
Formal Charge0
Complexity154
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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