U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C8H10N4O2
Molecular Weight 194.1909
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ISOCAFFEINE

SMILES

Cn1cnc2c1n(C)c(=O)n(C)c2=O

InChI

InChIKey=LPHGQDQBBGAPDZ-UHFFFAOYSA-N
InChI=1S/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4H,1-3H3

HIDE SMILES / InChI

Molecular Formula C8H10N4O2
Molecular Weight 194.1909
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 08:46:38 UTC 2021
Edited
by admin
on Sat Jun 26 08:46:38 UTC 2021
Record UNII
N4HG7T2QGW
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ISOCAFFEINE
Common Name English
1H-PURINE-2,6-DIONE, 3,9-DIHYDRO-1,3,9-TRIMETHYL-
Systematic Name English
3,9-DIHYDRO-1,3,9-TRIMETHYL-1H-PURINE-2,6-DIONE
Systematic Name English
1,3,9-TRIMETHYLXANTHINE
Systematic Name English
CAFFEINE IMPURITY C [EP]
Common Name English
CAFFEINE MONOHYDRATE IMPURITY C [EP]
Common Name English
1,3,9-TRIMETHYL-3,9-DIHYDRO-1H-PURINE-2,6-DIONE
Systematic Name English
NSC-28332
Code English
9-METHYLTHEOPHYLLINE
Systematic Name English
Code System Code Type Description
EPA CompTox
519-32-4
Created by admin on Sat Jun 26 08:46:39 UTC 2021 , Edited by admin on Sat Jun 26 08:46:39 UTC 2021
PRIMARY
PUBCHEM
1326
Created by admin on Sat Jun 26 08:46:39 UTC 2021 , Edited by admin on Sat Jun 26 08:46:39 UTC 2021
PRIMARY
ECHA (EC/EINECS)
208-267-7
Created by admin on Sat Jun 26 08:46:39 UTC 2021 , Edited by admin on Sat Jun 26 08:46:39 UTC 2021
PRIMARY
FDA UNII
N4HG7T2QGW
Created by admin on Sat Jun 26 08:46:39 UTC 2021 , Edited by admin on Sat Jun 26 08:46:39 UTC 2021
PRIMARY
CAS
519-32-4
Created by admin on Sat Jun 26 08:46:39 UTC 2021 , Edited by admin on Sat Jun 26 08:46:39 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP