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Details

Stereochemistry RACEMIC
Molecular Formula C8H12N4O3
Molecular Weight 212.2059
Optical Activity ( + / - )
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 1,3,7-TRIMETHYL-5,9-DIHYDRO-4H-PURINE-2,6,8-TRIONE

SMILES

CN1[C@H]2[C@@H](NC1=O)N(C)C(=O)N(C)C2=O

InChI

InChIKey=OJKUXNTWKKZZAH-WHFBIAKZSA-N
InChI=1S/C8H12N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h4-5H,1-3H3,(H,9,14)/t4-,5-/m0/s1

HIDE SMILES / InChI

Approval Year

Unknown
139594
Name Type Language
1,3,7-TRIMETHYL-5,9-DIHYDRO-4H-PURINE-2,6,8-TRIONE
Common Name English
1H-PURINE-2,6,8(3H)-TRIONE, TETRAHYDRO-1,3,7-TRIMETHYL-
Systematic Name English
Code System Code Type Description
CAS
127091-93-4
Created by admin on Sat Dec 16 14:21:11 GMT 2023 , Edited by admin on Sat Dec 16 14:21:11 GMT 2023
PRIMARY SCIFINDER
PUBCHEM
134687411
Created by admin on Sat Dec 16 14:21:11 GMT 2023 , Edited by admin on Sat Dec 16 14:21:11 GMT 2023
PRIMARY
FDA UNII
7LK9XP3RST
Created by admin on Sat Dec 16 14:21:11 GMT 2023 , Edited by admin on Sat Dec 16 14:21:11 GMT 2023
PRIMARY
PARENT (METABOLITE)
Structure of CAFFEINE
NIH
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