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13087-49-5 | 1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-3,7-dimethyl-
CAS No: 13087-49-5 Catalog No: AG000V1W MDL No:
Product Description
Catalog Number:
AG000V1W
Chemical Name:
1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-3,7-dimethyl-
CAS Number:
13087-49-5
Molecular Formula:
C7H8N4O3
Molecular Weight:
196.1634
IUPAC Name:
3,7-dimethyl-9H-purine-2,6,8-trione
InChI:
InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14)
InChI Key:
HMLZLHKHNBLLJD-UHFFFAOYSA-N
SMILES:
O=c1[nH]c(=O)c2c(n1C)[nH]c(=O)n2C
UNII:
LR195N9E9A
Properties
Complexity:
386
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
196.06g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
196.166g/mol
Monoisotopic Mass:
196.06g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
81.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.3
Literature
| Title | Journal |
|---|---|
| Metabolite identification using automated comparison of high-resolution multistage mass spectral trees. | Analytical chemistry 20120703 |
| Inhibition of CTP synthase from Escherichia coli by xanthines and uric acids. | Bioorganic & medicinal chemistry letters 20100101 |
| Inhibitory effects of caffeine and its metabolites on intracellular lipid accumulation in murine 3T3-L1 adipocytes. | BioFactors (Oxford, England) 20080101 |
| Urinary recovery of caffeine and its metabolites in healthy African children. | African journal of medicine and medical sciences 20010101 |
| Cytochrome P450 isoform selectivity in human hepatic theobromine metabolism. | British journal of clinical pharmacology 19990301 |
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