CFam Chemical Families Database
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You are searching for "CFAMM00017980" in compound.

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CFAM Mol ID CFAMM00017980
Family CFFAD90 xanthine alkaloid Theobromine family
Superfamily CFSAD2 cAMP-specific 3',5'-cyclic phosphodiesterase, TNF inhibitor xanthine derivative Superfamily
Class CFCAD2 Class 2
External ID DNC000816 External Source TTD
PubChem CID 1326 Functional Category Investigative Drug
Molecule Name Iso-caffeine
IUPAC Name 1,3,9-trimethylpurine-2,6-dione
Synonyms 1,3,9-Trimethylxanthine;isocaffeine(8ci);MLS002639222;519-32-4;2,6-Dihydroxy-1,3,9-trimethylpurine;Isocaffeine (8CI);ISOCAFFIENE;1,9-Trimethylxanthine;SureCN515995;AC1L1B8B
InChi InChI=1S/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4H,1-3H3
InChiKey LPHGQDQBBGAPDZ-UHFFFAOYSA-N
Formula C8H10N4O2 Molecular Weight 194.19
Cross Link CHEMBL74063
Structure

Statistics of CFAM Database

 
CFAM currently contains 490,279 molecules in 87,136 families, 34,880 superfamilies and 11,643 classes.
 

How to cite our database

 
C. Zhang, L. Tao, C. Qin, P. Zhang, S.Y. Chen, X. Zeng, F. Xu, Z. Chen, S.Y. Yang and Y.Z. CFam: A Chemical Families Database Based on Iterative Selection of Functional Seeds and Seed-Directed Compound Clustering. Nucl. Acids Res. 43 (D1): D558-D565 (2015) (First published online: November 20, 2014).
 

Last update by

 
2014.08.29
 

 

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Dr. Chen Yuzong

Deputy Director of Center for Computational Science and Engineering
Professor in Department of Pharmacy
National University of Singapore, Singapore


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