Product Name
1-Methylxanthine
Category
Heterocyclic Organic Compound
Synonyms
1-Methyl-1H-purine-2,6(3H,7H)-dione
IUPAC Name
1-Methyl-3,7-dihydropurine-2,6-dione
Molecular Formula
C6H6N4O2
Canonical SMILES
CN1C(=O)C2=C(NC1=O)N=CN2
InChI
InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)
InChI Key
MVOYJPOZRLFTCP-UHFFFAOYSA-N
Storage
Sealed in dry, room temperature
Covalently-Bonded Unit Count
1
Defined Atom Stereocenter Count
0
Hydrogen Bond Acceptor Count
3
Hydrogen Bond Donor Count
2
Monoisotopic Mass
166.04907545
Topological Polar Surface Area
78.1 Ų
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![Adenosine,8-[(2-aminoethyl)amino]-,cyclic 3',5'-(hydrogen phosphate)](https://resource.alfa-chemistry.com/structure/61363-29-9.gif)
