U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

Details

Stereochemistry MIXED
Molecular Formula C21H24N4O6
Molecular Weight 428.4385
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 3
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (4S)-4-(4-CYANO-2-METHOXY-PHENYL)-5-ETHOXY-2,3-DIHYDROXY-8-(HYDROXYMETHYL)-2-METHYL-1,4-DIHYDRO-1,6-NAPHTHYRIDINE-3-CARBOXAMIDE

SMILES

CCOC1=NC=C(CO)C2=C1[C@H](C3=CC=C(C=C3OC)C#N)C(O)(C(N)=O)C(C)(O)N2

InChI

InChIKey=LQIVKRWKLBOTKN-ATIQYGATSA-N
InChI=1S/C21H24N4O6/c1-4-31-18-15-16(13-6-5-11(8-22)7-14(13)30-3)21(29,19(23)27)20(2,28)25-17(15)12(10-26)9-24-18/h5-7,9,16,25-26,28-29H,4,10H2,1-3H3,(H2,23,27)/t16-,20?,21?/m0/s1

HIDE SMILES / InChI

Molecular Formula C21H24N4O6
Molecular Weight 428.4385
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry MIXED
Additional Stereochemistry No
Defined Stereocenters 1 / 3
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
CW6UE4TAF8
Record Status Validated (UNII)
Record Version