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1784-71-0 | 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-8-(methylthio)-
CAS No: 1784-71-0 Catalog No: AG002608 MDL No:
Product Description
Catalog Number:
AG002608
Chemical Name:
1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-8-(methylthio)-
CAS Number:
1784-71-0
Molecular Formula:
C8H10N4O2S
Molecular Weight:
226.2556
IUPAC Name:
1,3-dimethyl-8-methylsulfanyl-7H-purine-2,6-dione
InChI:
InChI=1S/C8H10N4O2S/c1-11-5-4(9-7(10-5)15-3)6(13)12(2)8(11)14/h1-3H3,(H,9,10)
InChI Key:
RLOPOZUJNIRHCF-UHFFFAOYSA-N
SMILES:
CSc1nc2c([nH]1)n(C)c(=O)n(c2=O)C
NSC Number:
14361
Properties
Complexity:
311
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.052g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
226.254g/mol
Monoisotopic Mass:
226.052g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
94.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
Literature
| Title | Journal |
|---|---|
| Phosphinic platinum complexes with 8-thiotheophylline derivatives: synthesis, characterization, and antiproliferative activity. | Inorganic chemistry 20070514 |
| Biologically active platinum complexes containing 8-thiotheophylline and 8-(methylthio)theophylline. | Inorganic chemistry 20040209 |
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