1-THEOBROMINEACETIC ACID BROMCHOLINE PHOSPHATE

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

Structure Search

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

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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

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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

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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

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