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Details

Stereochemistry ACHIRAL
Molecular Formula C7H8N4O2.C5H11NO2
Molecular Weight 297.3104
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of THEOPHYLLINE-BETAINE

SMILES

C[N+](C)(C)CC([O-])=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O

InChI

InChIKey=SPMFUMHTOFNWHX-UHFFFAOYSA-N
InChI=1S/C7H8N4O2.C5H11NO2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-6(2,3)4-5(7)8/h3H,1-2H3,(H,8,9);4H2,1-3H3

HIDE SMILES / InChI

Molecular Formula C5H11NO2
Molecular Weight 117.1463
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 Fri Dec 15 15:35:59 UTC 2023
Edited
by admin
on Fri Dec 15 15:35:59 UTC 2023
Record UNII
AVI4QY17K7
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
THEOPHYLLINE-BETAINE
Common Name English
METHANAMINIUM, 1-CARBOXY-N,N,N-TRIMETHYL-, SALT WITH 3,9-DIHYDRO-1,3-DIMETHYL-1H-PURINE-2,6-DIONE (1:1)
Systematic Name English
Code System Code Type Description
PUBCHEM
28320
Created by admin on Fri Dec 15 15:35:59 UTC 2023 , Edited by admin on Fri Dec 15 15:35:59 UTC 2023
PRIMARY
CAS
17140-27-1
Created by admin on Fri Dec 15 15:35:59 UTC 2023 , Edited by admin on Fri Dec 15 15:35:59 UTC 2023
PRIMARY
EPA CompTox
DTXSID50274850
Created by admin on Fri Dec 15 15:35:59 UTC 2023 , Edited by admin on Fri Dec 15 15:35:59 UTC 2023
PRIMARY
FDA UNII
AVI4QY17K7
Created by admin on Fri Dec 15 15:35:59 UTC 2023 , Edited by admin on Fri Dec 15 15:35:59 UTC 2023
PRIMARY
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ACTIVE MOIETY