8-(OCTYLTHIO)THEOBROMINE

U.S. Department of Health & Human Services Divider Arrow

National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C15H24N4O2S
Molecular Weight	324.442
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 8-(OCTYLTHIO)THEOBROMINE

Structure Search

SMILES

CCCCCCCCSC1=NC2=C(N1C)C(=O)NC(=O)N2C

InChI

InChIKey=SAPOKSCJFHTFLH-UHFFFAOYSA-N

InChI=1S/C15H24N4O2S/c1-4-5-6-7-8-9-10-22-15-16-12-11(18(15)2)13(20)17-14(21)19(12)3/h4-10H2,1-3H3,(H,17,20,21)

HIDE SMILES / InChI

Molecular Formula	C15H24N4O2S
Molecular Weight	324.442
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 `Sat Dec 16 12:54:04 GMT 2023` Edited by `admin` on `Sat Dec 16 12:54:04 GMT 2023`
Record UNII	NJ13HSK519
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

8-(OCTYLTHIO)THEOBROMINE

Systematic Name

English

NSC-81498

Code

English

THEOBROMINE, 8-(OCTYLTHIO)-

Systematic Name

English

3,7-DIMETHYL-8-OCTYLSULFANYLPURINE-2,6-DIONE

Systematic Name

English

1H-PURINE-2,6-DIONE, 3,7-DIHYDRO-3,7-DIMETHYL-8-(OCTYLTHIO)-

Systematic Name

English

Code System Code Type Description

FDA UNII

NJ13HSK519

Created by admin on Sat Dec 16 12:54:04 GMT 2023 , Edited by admin on Sat Dec 16 12:54:04 GMT 2023

PRIMARY

CAS

74039-57-9

Created by admin on Sat Dec 16 12:54:04 GMT 2023 , Edited by admin on Sat Dec 16 12:54:04 GMT 2023

PRIMARY

PUBCHEM

96608

Created by admin on Sat Dec 16 12:54:04 GMT 2023 , Edited by admin on Sat Dec 16 12:54:04 GMT 2023

PRIMARY

NSC

81498

Created by admin on Sat Dec 16 12:54:04 GMT 2023 , Edited by admin on Sat Dec 16 12:54:04 GMT 2023

PRIMARY

EPA CompTox

DTXSID80224929

Created by admin on Sat Dec 16 12:54:04 GMT 2023 , Edited by admin on Sat Dec 16 12:54:04 GMT 2023

PRIMARY