4-(2-MERCAPTO-4,4,6-TRIMETHYL-1(4H)-PYRIMIDINYL)-1,5-NAPHTHALENEDISULFONIC ACID

Details

Stereochemistry	ACHIRAL
Molecular Formula	C17H18N2O6S3
Molecular Weight	442.53
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 4-(2-MERCAPTO-4,4,6-TRIMETHYL-1(4H)-PYRIMIDINYL)-1,5-NAPHTHALENEDISULFONIC ACID

Structure Search

SMILES

CC1=CC(C)(C)NC(=S)N1C2=C3C(=CC=CC3=C(C=C2)S(O)(=O)=O)S(O)(=O)=O

InChI

InChIKey=ODRAWDDXGQPCHY-UHFFFAOYSA-N

InChI=1S/C17H18N2O6S3/c1-10-9-17(2,3)18-16(26)19(10)12-7-8-13(27(20,21)22)11-5-4-6-14(15(11)12)28(23,24)25/h4-9H,1-3H3,(H,18,26)(H,20,21,22)(H,23,24,25)

HIDE SMILES / InChI

Molecular Formula	C17H18N2O6S3
Molecular Weight	442.53
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 `Tue Apr 01 19:37:42 GMT 2025` Edited by `admin` on `Tue Apr 01 19:37:42 GMT 2025`
Record UNII	SME1F8HCR0
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

4-(2-MERCAPTO-4,4,6-TRIMETHYL-1(4H)-PYRIMIDINYL)-1,5-NAPHTHALENEDISULFONIC ACID

Systematic Name

English

NSC-5837

Preferred Name

English

1,5-NAPHTHALENEDISULFONIC ACID, 4-(2-MERCAPTO-4,4,6-TRIMETHYL-1(4H)-PYRIMIDINYL)-

Systematic Name

English

1,5-NAPHTHALENEDISULFONIC ACID, 4-(3,4-DIHYDRO-4,4,6-TRIMETHYL-2-THIOXO-1(2H)-PYRIMIDINYL)-

Systematic Name

English

2(1H)-PYRIMIDINETHIONE, 3,4-DIHYDRO-1-(4,8-DISULFO-1-NAPHTHYL)-4,4,6-TRIMETHYL-

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID00211917