1-THEOBROMINEACETIC ACID

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National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C9H10N4O4
Molecular Weight	238.2001
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 1-THEOBROMINEACETIC ACID

Structure Search

SMILES

CN1C=NC2=C1C(=O)N(CC(O)=O)C(=O)N2C

InChI

InChIKey=YCTSCXLOPJCPDH-UHFFFAOYSA-N

InChI=1S/C9H10N4O4/c1-11-4-10-7-6(11)8(16)13(3-5(14)15)9(17)12(7)2/h4H,3H2,1-2H3,(H,14,15)

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

Approval Year

Patents

Patents

Substance Class	Chemical Created by `admin` on `Sat Dec 16 04:18:04 GMT 2023` Edited by `admin` on `Sat Dec 16 04:18:04 GMT 2023`
Record UNII	6XL1I8J8NT
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

1-THEOBROMINEACETIC ACID

Systematic Name

English

3,6-DIHYDRO-2,6-DIKETO-3,7-DIMETHYL-1(2)-PURINEACETIC ACID

Common Name

English

1-THEOBROMINEACETIC ACID [MI]

Common Name

English

3,7-DIMETHYLXANTHINE-1-METHANECARBOXYLIC ACID

Systematic Name

English

3,6-DIHYDRO-3,7-DIMETHYL-2,6-DIOXO-1(2H)-PURINEACETIC ACID

Systematic Name

English

2,3,6,7-TETRAHYDRO-3,7-DIMETHYL-2,6-DIOXO-1H-PURINE-1-ACETIC ACID

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID50204672

Created by admin on Sat Dec 16 04:18:04 GMT 2023 , Edited by admin on Sat Dec 16 04:18:04 GMT 2023

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MESH

C007483

Created by admin on Sat Dec 16 04:18:04 GMT 2023 , Edited by admin on Sat Dec 16 04:18:04 GMT 2023

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CAS

5614-56-2

Created by admin on Sat Dec 16 04:18:04 GMT 2023 , Edited by admin on Sat Dec 16 04:18:04 GMT 2023

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FDA UNII

6XL1I8J8NT

Created by admin on Sat Dec 16 04:18:04 GMT 2023 , Edited by admin on Sat Dec 16 04:18:04 GMT 2023

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MERCK INDEX

m10704

Created by admin on Sat Dec 16 04:18:04 GMT 2023 , Edited by admin on Sat Dec 16 04:18:04 GMT 2023

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Merck Index

PUBCHEM

22375

Created by admin on Sat Dec 16 04:18:04 GMT 2023 , Edited by admin on Sat Dec 16 04:18:04 GMT 2023

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ECHA (EC/EINECS)

227-034-0

Created by admin on Sat Dec 16 04:18:04 GMT 2023 , Edited by admin on Sat Dec 16 04:18:04 GMT 2023

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