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14114-45-5 | 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(2-propyn-1-yl)-
CAS No: 14114-45-5 Catalog No: AG001FZL MDL No:
Product Description
Catalog Number:
AG001FZL
Chemical Name:
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(2-propyn-1-yl)-
CAS Number:
14114-45-5
Molecular Formula:
C10H10N4O2
Molecular Weight:
218.2120
IUPAC Name:
1,3-dimethyl-7-prop-2-ynylpurine-2,6-dione
InChI:
InChI=1S/C10H10N4O2/c1-4-5-14-6-11-8-7(14)9(15)13(3)10(16)12(8)2/h1,6H,5H2,2-3H3
InChI Key:
DKHAOCKWCMAXNV-UHFFFAOYSA-N
SMILES:
C#CCn1cnc2c1c(=O)n(C)c(=O)n2C
UNII:
NV128EH6B5
NSC Number:
515504
Properties
Complexity:
386
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.08g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
218.216g/mol
Monoisotopic Mass:
218.08g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
58.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
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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