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7-Methyl-6-mercaptopurine

CAT: 0127-BUP15194-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP15194-01Size:5 mg
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CAS Number
3324-79-6
Synonyms
7-Methyl-6-thiopurine, 6-Mercapto-7-methylpurine
Purity
=95%
Smiles
S=C1C2=C(NC=N1)N=CN2C

Chemical Information

7-Methyl-6-mercaptopurine
CAS Number3324-79-6
PubChem CID3034139
IUPAC Name7-methyl-3H-purine-6-thione
Molecular FormulaC6H6N4S
Molecular Weight166.21
XLogP0.1
Topological Polar Surface Area74.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity215
SMILES
CN1C=NC2=C1C(=S)N=CN2
InChI
InChI=1S/C6H6N4S/c1-10-3-9-5-4(10)6(11)8-2-7-5/h2-3H,1H3,(H,7,8,11)
InChIKey
FBGNWVFKAYFTRV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-Methyl-6-mercaptopurine
CAS: 3324-79-6
CID: 3034139
Formula: C6H6N4S
MW: 166.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight166.21
XLogP30.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass166.03131738
Monoisotopic Mass166.03131738
Topological Polar Surface Area74.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity215
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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