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15837-08-8 | 1H-Purine-2,6-dione, 3,9-dihydro-3,9-dimethyl-
CAS No: 15837-08-8 Catalog No: AG001Q5V MDL No:
Product Description
Catalog Number:
AG001Q5V
Chemical Name:
1H-Purine-2,6-dione, 3,9-dihydro-3,9-dimethyl-
CAS Number:
15837-08-8
Molecular Formula:
C7H8N4O2
Molecular Weight:
180.1640
IUPAC Name:
3,9-dimethylpurine-2,6-dione
InChI:
InChI=1S/C7H8N4O2/c1-10-3-8-4-5(12)9-7(13)11(2)6(4)10/h3H,1-2H3,(H,9,12,13)
InChI Key:
HEOWZFHIJSYJIC-UHFFFAOYSA-N
SMILES:
O=c1[nH]c(=O)c2c(n1C)n(C)cn2
EC Number:
239-942-4
Properties
Complexity:
267
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.065g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
180.167g/mol
Monoisotopic Mass:
180.065g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
67.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.8
Literature
| Title | Journal |
|---|---|
| Synthesis of paraxanthine analogs (1,7-disubstituted xanthines) and other xanthines unsubstituted at the 3-position: structure-activity relationships at adenosine receptors. | Journal of medicinal chemistry 19931029 |
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