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Details

Stereochemistry ACHIRAL
Molecular Formula C7H8N4O2.C7H7NO2
Molecular Weight 317.3
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of THEOPHYLLINE AMINOBENZOIC ACID

SMILES

NC1=C(C=CC=C1)C(O)=O.CN2C3=C(NC=N3)C(=O)N(C)C2=O

InChI

InChIKey=RHUYLUSLHUSLLB-UHFFFAOYSA-N
InChI=1S/C7H8N4O2.C7H7NO2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;8-6-4-2-1-3-5(6)7(9)10/h3H,1-2H3,(H,8,9);1-4H,8H2,(H,9,10)

HIDE SMILES / InChI

Molecular Formula C7H7NO2
Molecular Weight 137.136
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C7H8N4O2
Molecular Weight 180.164
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 16:12:10 UTC 2023
Edited
by admin
on Sat Dec 16 16:12:10 UTC 2023
Record UNII
Z26UUE8X7L
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
THEOPHYLLINE AMINOBENZOIC ACID
Common Name English
BENZOIC ACID, 2-AMINO-, COMPD. WITH 3,9-DIHYDRO-1,3-DIMETHYL-1H-PURINE-2,6-DIONE (1:1)
Common Name English
THEOPHYLLINE, COMPD. WITH ANTHRANILIC ACID
Common Name English
Theophylline aminobenzoic acid [WHO-DD]
Common Name English
Code System Code Type Description
SMS_ID
100000076968
Created by admin on Sat Dec 16 16:12:10 UTC 2023 , Edited by admin on Sat Dec 16 16:12:10 UTC 2023
PRIMARY
PUBCHEM
155804724
Created by admin on Sat Dec 16 16:12:10 UTC 2023 , Edited by admin on Sat Dec 16 16:12:10 UTC 2023
PRIMARY PUBCHEM
CAS
109286-25-1
Created by admin on Sat Dec 16 16:12:10 UTC 2023 , Edited by admin on Sat Dec 16 16:12:10 UTC 2023
PRIMARY
FDA UNII
Z26UUE8X7L
Created by admin on Sat Dec 16 16:12:10 UTC 2023 , Edited by admin on Sat Dec 16 16:12:10 UTC 2023
PRIMARY
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