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

Details

Stereochemistry ABSOLUTE
Molecular Formula C22H23N6O8P.2Na
Molecular Weight 576.4067
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of REGRELOR DISODIUM

SMILES

[Na+].[Na+].[H][C@]12O[C@@H](O[C@@]1([H])[C@@H](O[C@@H]2COP([O-])([O-])=O)N3C=NC4=C(NC(=O)NCC)N=CN=C34)\C=C\C5=CC=CC=C5

InChI

InChIKey=MKQKPLQMNCXTJE-VEZQGTPESA-L
InChI=1S/C22H25N6O8P.2Na/c1-2-23-22(29)27-19-16-20(25-11-24-19)28(12-26-16)21-18-17(14(34-21)10-33-37(30,31)32)35-15(36-18)9-8-13-6-4-3-5-7-13;;/h3-9,11-12,14-15,17-18,21H,2,10H2,1H3,(H2,30,31,32)(H2,23,24,25,27,29);;/q;2*+1/p-2/b9-8+;;/t14-,15+,17-,18-,21-;;/m1../s1

HIDE SMILES / InChI

Approval Year

Name Type Language
REGRELOR DISODIUM
USAN  
USAN  
Official Name English
DISODIUM N-(ETHYLCARBAMOYL)-2',3'-O-((1S,2E)-3-PHENYL-2-PROPENYLIDENE)-5'-ADENYLATE
Common Name English
INS50589
Code English
REGRELOR DISODIUM [USAN]
Common Name English
INS-50589
Code English
5'-ADENYLIC ACID, N-((ETHYLAMINO)CARBONYL)-2',3'-O-((1S,2E)-3-PHENYL-2-PROPENYLIDENE)-, DISODIUM SALT
Common Name English
Classification Tree Code System Code
NCI_THESAURUS C80483
Created by admin on Fri Dec 15 15:29:20 UTC 2023 , Edited by admin on Fri Dec 15 15:29:20 UTC 2023
Code System Code Type Description
USAN
SS-02
Created by admin on Fri Dec 15 15:29:20 UTC 2023 , Edited by admin on Fri Dec 15 15:29:20 UTC 2023
PRIMARY
DRUG BANK
DBSALT002608
Created by admin on Fri Dec 15 15:29:20 UTC 2023 , Edited by admin on Fri Dec 15 15:29:20 UTC 2023
PRIMARY
SMS_ID
300000044489
Created by admin on Fri Dec 15 15:29:20 UTC 2023 , Edited by admin on Fri Dec 15 15:29:20 UTC 2023
PRIMARY
FDA UNII
6MU6U599QZ
Created by admin on Fri Dec 15 15:29:20 UTC 2023 , Edited by admin on Fri Dec 15 15:29:20 UTC 2023
PRIMARY
NCI_THESAURUS
C80841
Created by admin on Fri Dec 15 15:29:20 UTC 2023 , Edited by admin on Fri Dec 15 15:29:20 UTC 2023
PRIMARY
PUBCHEM
11273178
Created by admin on Fri Dec 15 15:29:20 UTC 2023 , Edited by admin on Fri Dec 15 15:29:20 UTC 2023
PRIMARY
CAS
676251-22-2
Created by admin on Fri Dec 15 15:29:20 UTC 2023 , Edited by admin on Fri Dec 15 15:29:20 UTC 2023
PRIMARY
EPA CompTox
DTXSID30217947
Created by admin on Fri Dec 15 15:29:20 UTC 2023 , Edited by admin on Fri Dec 15 15:29:20 UTC 2023
PRIMARY
ChEMBL
CHEMBL1162175
Created by admin on Fri Dec 15 15:29:20 UTC 2023 , Edited by admin on Fri Dec 15 15:29:20 UTC 2023
PRIMARY