8,8'-TRIMETHYLENEBIS(2-THIO-THEOPHYLLINE

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NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C17H20N8O2S2
Molecular Weight	432.523
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 8,8'-TRIMETHYLENEBIS(2-THIO-THEOPHYLLINE

Structure Search

SMILES

CN1C2=C(N=C(CCCC3=NC4=C(N3)N(C)C(=S)N(C)C4=O)N2)C(=O)N(C)C1=S

InChI

InChIKey=CKNRZZMPKSYJCP-UHFFFAOYSA-N

InChI=1S/C17H20N8O2S2/c1-22-12-10(14(26)24(3)16(22)28)18-8(20-12)6-5-7-9-19-11-13(21-9)23(2)17(29)25(4)15(11)27/h5-7H2,1-4H3,(H,18,20)(H,19,21)

HIDE SMILES / InChI

Molecular Formula	C17H20N8O2S2
Molecular Weight	432.523
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 12:36:28 GMT 2023` Edited by `admin` on `Sat Dec 16 12:36:28 GMT 2023`
Record UNII	C3VVU6VH6N
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

8,8'-TRIMETHYLENEBIS(2-THIO-THEOPHYLLINE

Systematic Name

English

THEOPHYLLINE, 8,8'-TRIMETHYLENEBIS(2-THIO-

Systematic Name

English

NSC-95921

Code

English

Code System Code Type Description

CAS

6466-29-1

Created by admin on Sat Dec 16 12:36:28 GMT 2023 , Edited by admin on Sat Dec 16 12:36:28 GMT 2023

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PUBCHEM

96991

Created by admin on Sat Dec 16 12:36:28 GMT 2023 , Edited by admin on Sat Dec 16 12:36:28 GMT 2023

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EPA CompTox

DTXSID50214933

Created by admin on Sat Dec 16 12:36:28 GMT 2023 , Edited by admin on Sat Dec 16 12:36:28 GMT 2023

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NSC

95921

Created by admin on Sat Dec 16 12:36:28 GMT 2023 , Edited by admin on Sat Dec 16 12:36:28 GMT 2023

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FDA UNII

C3VVU6VH6N

Created by admin on Sat Dec 16 12:36:28 GMT 2023 , Edited by admin on Sat Dec 16 12:36:28 GMT 2023

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