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149981-23-7 | 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-8-phenyl-1-(2-propen-1-yl)-
CAS No: 149981-23-7 Catalog No: AG001M6M MDL No:
Product Description
Catalog Number:
AG001M6M
Chemical Name:
1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-8-phenyl-1-(2-propen-1-yl)-
CAS Number:
149981-23-7
Molecular Formula:
C16H16N4O2
Molecular Weight:
296.3238
IUPAC Name:
3,7-dimethyl-8-phenyl-1-prop-2-enylpurine-2,6-dione
InChI:
InChI=1S/C16H16N4O2/c1-4-10-20-15(21)12-14(19(3)16(20)22)17-13(18(12)2)11-8-6-5-7-9-11/h4-9H,1,10H2,2-3H3
InChI Key:
DKISSNPEWQAXRA-UHFFFAOYSA-N
SMILES:
C=CCn1c(=O)n(C)c2c(c1=O)n(C)c(n2)c1ccccc1
Properties
Complexity:
475
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
296.127g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
296.33g/mol
Monoisotopic Mass:
296.127g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
58.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
Literature
| Title | Journal |
|---|---|
| Structure-activity relationships at human and rat A2B adenosine receptors of xanthine derivatives substituted at the 1-, 3-, 7-, and 8-positions. | Journal of medicinal chemistry 20020523 |
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