U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C14H8ClF2N3O7S2
Molecular Weight 467.809
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3-((5-Chloro-2,6-difluoro-4-pyrimidinyl)amino)-8-hydroxynaphthalene-1,5-disulfonic acid

SMILES

OC1=CC=C(C2=C1C(=CC(NC3=NC(F)=NC(F)=C3Cl)=C2)S(O)(=O)=O)S(O)(=O)=O

InChI

InChIKey=BPTVWFNKGKACEA-UHFFFAOYSA-N
InChI=1S/C14H8ClF2N3O7S2/c15-11-12(16)19-14(17)20-13(11)18-5-3-6-8(28(22,23)24)2-1-7(21)10(6)9(4-5)29(25,26)27/h1-4,21H,(H,18,19,20)(H,22,23,24)(H,25,26,27)

HIDE SMILES / InChI

Molecular Formula C14H8ClF2N3O7S2
Molecular Weight 467.809
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 Wed Apr 02 19:21:44 GMT 2025
Edited
by admin
on Wed Apr 02 19:21:44 GMT 2025
Record UNII
FUX9Z8X7ZP
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
1,5-Naphthalenedisulfonic acid, 3-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-8-hydroxy-
Preferred Name English
3-((5-Chloro-2,6-difluoro-4-pyrimidinyl)amino)-8-hydroxynaphthalene-1,5-disulfonic acid
Systematic Name English
3-[(5-Chloro-2,6-difluoro-4-pyrimidinyl)amino]-8-hydroxy-1,5-naphthalenedisulfonic acid
Systematic Name English
Code System Code Type Description
CAS
86964-34-3
Created by admin on Wed Apr 02 19:21:44 GMT 2025 , Edited by admin on Wed Apr 02 19:21:44 GMT 2025
PRIMARY
PUBCHEM
11970805
Created by admin on Wed Apr 02 19:21:44 GMT 2025 , Edited by admin on Wed Apr 02 19:21:44 GMT 2025
PRIMARY
FDA UNII
FUX9Z8X7ZP
Created by admin on Wed Apr 02 19:21:44 GMT 2025 , Edited by admin on Wed Apr 02 19:21:44 GMT 2025
PRIMARY