3-Methylxanthine 5g

CAT: 0628-A20609-5000Size: 5000 mgDry Ice: NoHazardous: No

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CAT#:0628-A20609-5000Size:5000 mg

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CAS Number

1076-22-8

Chemical Information

3-Methylxanthine

3-methyl-9H-xanthine is a 3-methylxanthine tautomer where the imidazole proton is located at the 9-position. It has a role as a metabolite. It is a tautomer of a 3-methyl-7H-xanthine.

CAS Number	1076-22-8
PubChem CID	70639
IUPAC Name	3-methyl-7H-purine-2,6-dione
Molecular Formula	C6H6N4O2
Molecular Weight	166.14
XLogP	-0.7
Topological Polar Surface Area	78.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	12
Formal Charge	0
Complexity	242

SMILES

CN1C2=C(C(=O)NC1=O)NC=N2

InChI

InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)

InChIKey

GMSNIKWWOQHZGF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1076-22-8

CID: 70639

Formula: C6H6N4O2

MW: 166.14

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	166.14
XLogP3	-0.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	166.04907545
Monoisotopic Mass	166.04907545
Topological Polar Surface Area	78.1 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	242
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
FM08044-01	3-Methylxanthine
913027	3‐METHYLXANTHINE
HY-50723S1	3-Methylxanthine-d3
HY-50723R-01	3-Methylxanthine (Standard)
HY-50723S-01	3-Methylxanthine-13C4,15N3
GL2425-500mg	3-Isobutyl-1-methylxanthine

3-Methylxanthine 5g

Chemical Information

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