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Details

Stereochemistry ACHIRAL
Molecular Formula C9H10N4O3
Molecular Weight 222.2007
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of THEOPHYLLINE-7-ACETALDEHYDE

SMILES

CN1C2=C(N(CC=O)C=N2)C(=O)N(C)C1=O

InChI

InChIKey=LXIWYKGAOIXZFO-UHFFFAOYSA-N
InChI=1S/C9H10N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h4-5H,3H2,1-2H3

HIDE SMILES / InChI

Molecular Formula C9H10N4O3
Molecular Weight 222.2007
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 Dec 16 15:35:09 UTC 2023
Edited
by admin
on Sat Dec 16 15:35:09 UTC 2023
Record UNII
KP5Z8JL7A6
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
THEOPHYLLINE-7-ACETALDEHYDE
Common Name English
DOXOPHYLLINE METABOLITE M1
Common Name English
1,2,3,6-TETRAHYDRO-1,3-DIMETHYL-2,6-DIOXO-7H-PURINE-7-ACETALDEHYDE
Systematic Name English
7-(FORMYLMETHYL)THEOPHYLLINE
Common Name English
7-THEOPHYLLINEACETALDEHYDE
Common Name English
THEOPHYLLINE ACETALDEHYDE
Common Name English
7H-PURINE-7-ACETALDEHYDE, 1,2,3,6-TETRAHYDRO-1,3-DIMETHYL-2,6-DIOXO-
Systematic Name English
Code System Code Type Description
CAS
5614-53-9
Created by admin on Sat Dec 16 15:35:09 UTC 2023 , Edited by admin on Sat Dec 16 15:35:09 UTC 2023
PRIMARY
PUBCHEM
14482471
Created by admin on Sat Dec 16 15:35:09 UTC 2023 , Edited by admin on Sat Dec 16 15:35:09 UTC 2023
PRIMARY
EPA CompTox
DTXSID90560845
Created by admin on Sat Dec 16 15:35:09 UTC 2023 , Edited by admin on Sat Dec 16 15:35:09 UTC 2023
PRIMARY
FDA UNII
KP5Z8JL7A6
Created by admin on Sat Dec 16 15:35:09 UTC 2023 , Edited by admin on Sat Dec 16 15:35:09 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE