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Details

Stereochemistry ACHIRAL
Molecular Formula C9H10N4O4.C5H13BrN.H2O4P
Molecular Weight 502.255
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 1-THEOBROMINEACETIC ACID BROMCHOLINE PHOSPHATE

SMILES

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

InChI

InChIKey=YQQGFWXEILORML-UHFFFAOYSA-M
InChI=1S/C9H10N4O4.C5H13BrN.H3O4P/c1-11-4-10-7-6(11)8(16)13(3-5(14)15)9(17)12(7)2;1-7(2,3)5-4-6;1-5(2,3)4/h4H,3H2,1-2H3,(H,14,15);4-5H2,1-3H3;(H3,1,2,3,4)/q;+1;/p-1

HIDE SMILES / InChI

Molecular Formula C9H10N4O4
Molecular Weight 238.2001
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C5H13BrN
Molecular Weight 167.067
Charge 1
Count
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula H2O4P
Molecular Weight 96.9872
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 Sat Dec 16 11:52:19 GMT 2023
Edited
by admin
on Sat Dec 16 11:52:19 GMT 2023
Record UNII
P677W4F5C5
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
1-THEOBROMINEACETIC ACID BROMCHOLINE PHOSPHATE
Common Name English
ETHANAMINIUM, 2-BROMO-N,N,N-TRIMETHYL-, PHOSPHATE, COMPD. WITH 2,3,6,7-TETRAHYDRO-3,7-DIMETHYL-2,6-DIOXO-1H-PURINE-1-ACETATE (1:1:1)
Systematic Name English
1H-PURINE-1-ACETIC ACID, 2,3,6,7-TETRAHYDRO-3,7-DIMETHYL-2,6-DIOXO-, COMPD. WITH 2-BROMO-N,N,N-TRIMETHYLETHANAMINIUM PHOSPHATE (1:1:1)
Systematic Name English
Code System Code Type Description
PUBCHEM
92135758
Created by admin on Sat Dec 16 11:52:19 GMT 2023 , Edited by admin on Sat Dec 16 11:52:19 GMT 2023
PRIMARY
CAS
6192-25-2
Created by admin on Sat Dec 16 11:52:19 GMT 2023 , Edited by admin on Sat Dec 16 11:52:19 GMT 2023
PRIMARY
FDA UNII
P677W4F5C5
Created by admin on Sat Dec 16 11:52:19 GMT 2023 , Edited by admin on Sat Dec 16 11:52:19 GMT 2023
PRIMARY