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3-Methyladenine

CAT: 0127-OR470734-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-OR470734-01Size:10 mg
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CAS Number
5142-23-4
MDL Number
MFCD00010531
Purity
=95%
Smiles
Cn1cnc(N)c2ncnc12

Chemical Information

3-Methyladenine

3-methyladenine is a methyladenine that is adenine substituted with a methyl group at position N-3. It has a role as a human metabolite and an autophagy inhibitor.

CAS Number5142-23-4
PubChem CID135398661
IUPAC Name3-methyl-7H-purin-6-imine
Molecular FormulaC6H7N5
Molecular Weight149.15
XLogP-0.2
Topological Polar Surface Area68.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity211
SMILES
CN1C=NC(=N)C2=C1N=CN2
InChI
InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3,7H,1H3,(H,8,9)
InChIKey
ZPBYVFQJHWLTFB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Methyladenine
CAS: 5142-23-4
CID: 135398661
Formula: C6H7N5
MW: 149.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight149.15
XLogP3-0.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass149.07014524
Monoisotopic Mass149.07014524
Topological Polar Surface Area68.1 Ų
Heavy Atom Count11
Formal Charge0
Complexity211
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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