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

Details

Stereochemistry ACHIRAL
Molecular Formula C7H8N4O2.C6H5NO2
Molecular Weight 303.2734
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of THEOPHYLLINE NICOTINATE

SMILES

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

InChI

InChIKey=FWZBHOANBPBKHU-UHFFFAOYSA-N
InChI=1S/C7H8N4O2.C6H5NO2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;8-6(9)5-2-1-3-7-4-5/h3H,1-2H3,(H,8,9);1-4H,(H,8,9)

HIDE SMILES / InChI

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

Molecular Formula C6H5NO2
Molecular Weight 123.1094
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 16:05:17 UTC 2023
Edited
by admin
on Sat Dec 16 16:05:17 UTC 2023
Record UNII
LS5I9ST4B9
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
THEOPHYLLINE NICOTINATE
Common Name English
NSC-142642
Code English
3-PYRIDINECARBOXYLIC ACID, COMPD. WITH 3,9-DIHYDRO-1,3-DIMETHYL-1H-PURINE-2,6-DIONE (1:1)
Common Name English
NICOTINIC ACID, COMPD. WITH THEOPHYLLINE (1:1)
Common Name English
Code System Code Type Description
NSC
142642
Created by admin on Sat Dec 16 16:05:17 UTC 2023 , Edited by admin on Sat Dec 16 16:05:17 UTC 2023
PRIMARY
FDA UNII
LS5I9ST4B9
Created by admin on Sat Dec 16 16:05:17 UTC 2023 , Edited by admin on Sat Dec 16 16:05:17 UTC 2023
PRIMARY
CAS
32059-19-1
Created by admin on Sat Dec 16 16:05:17 UTC 2023 , Edited by admin on Sat Dec 16 16:05:17 UTC 2023
PRIMARY
EPA CompTox
DTXSID50301372
Created by admin on Sat Dec 16 16:05:17 UTC 2023 , Edited by admin on Sat Dec 16 16:05:17 UTC 2023
PRIMARY
PUBCHEM
285621
Created by admin on Sat Dec 16 16:05:17 UTC 2023 , Edited by admin on Sat Dec 16 16:05:17 UTC 2023
PRIMARY
SMS_ID
100000076970
Created by admin on Sat Dec 16 16:05:17 UTC 2023 , Edited by admin on Sat Dec 16 16:05:17 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE
Related Record Type Details
ACTIVE MOIETY