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Details

Stereochemistry ACHIRAL
Molecular Formula C8H10N4O2
Molecular Weight 194.1906
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ISOCAFFEINE

SMILES

CN1C=NC2=C1N(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 194.1906
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Unknown
139594
Substance Class Chemical
Created
by admin
on Fri Dec 15 19:44:41 GMT 2023
Edited
by admin
on Fri Dec 15 19:44:41 GMT 2023
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
CAFFEINE IMPURITY C [EP IMPURITY]
Common Name English
CAFFEINE MONOHYDRATE IMPURITY C [EP IMPURITY]
Common Name English
1,3,9-TRIMETHYLXANTHINE
Systematic 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
DTXSID70199859
Created by admin on Fri Dec 15 19:44:41 GMT 2023 , Edited by admin on Fri Dec 15 19:44:41 GMT 2023
PRIMARY
PUBCHEM
1326
Created by admin on Fri Dec 15 19:44:41 GMT 2023 , Edited by admin on Fri Dec 15 19:44:41 GMT 2023
PRIMARY
NSC
28332
Created by admin on Fri Dec 15 19:44:41 GMT 2023 , Edited by admin on Fri Dec 15 19:44:41 GMT 2023
PRIMARY
ECHA (EC/EINECS)
208-267-7
Created by admin on Fri Dec 15 19:44:41 GMT 2023 , Edited by admin on Fri Dec 15 19:44:41 GMT 2023
PRIMARY
FDA UNII
N4HG7T2QGW
Created by admin on Fri Dec 15 19:44:41 GMT 2023 , Edited by admin on Fri Dec 15 19:44:41 GMT 2023
PRIMARY
CAS
519-32-4
Created by admin on Fri Dec 15 19:44:41 GMT 2023 , Edited by admin on Fri Dec 15 19:44:41 GMT 2023
PRIMARY
Related Record Type Details
Structure of CAFFEINE MONOHYDRATE
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
Structure of CAFFEINE
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
NIH
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