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Details

Stereochemistry ACHIRAL
Molecular Formula C7H7N4O2.C2H3O2.2Na.H2O
Molecular Weight 302.1949
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of THEOBROMINE SODIUM ACETATE

SMILES

O.[Na+].[Na+].CC([O-])=O.CN1C=NC2=C1C(=O)[N-]C(=O)N2C

InChI

InChIKey=PIFNGEZZMGZLLC-UHFFFAOYSA-L
InChI=1S/C7H8N4O2.C2H4O2.2Na.H2O/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;1-2(3)4;;;/h3H,1-2H3,(H,9,12,13);1H3,(H,3,4);;;1H2/q;;2*+1;/p-2

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 HO
Molecular Weight 17.0073
Charge -1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula Na
Molecular Weight 22.9898
Charge 1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C2H3O2
Molecular Weight 59.044
Charge -1
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 15:47:13 UTC 2023
Edited
by admin
on Fri Dec 15 15:47:13 UTC 2023
Record UNII
L25DVE67VM
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
THEOBROMINE SODIUM ACETATE
Systematic Name English
EQUIMOLAR MIXTURE OF SODIUM THEOBROMINE AND SODIUM ACETATE, CONTAINING ONE WATER
Common Name English
THESODATE
Common Name English
Code System Code Type Description
ChEMBL
CHEMBL1114
Created by admin on Fri Dec 15 15:47:13 UTC 2023 , Edited by admin on Fri Dec 15 15:47:13 UTC 2023
PRIMARY
FDA UNII
L25DVE67VM
Created by admin on Fri Dec 15 15:47:13 UTC 2023 , Edited by admin on Fri Dec 15 15:47:13 UTC 2023
PRIMARY
PUBCHEM
76967395
Created by admin on Fri Dec 15 15:47:13 UTC 2023 , Edited by admin on Fri Dec 15 15:47:13 UTC 2023
PRIMARY
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