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Details

Stereochemistry ABSOLUTE
Molecular Formula C29H31ClN6O9
Molecular Weight 643.044
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (2S,3S,4S,5R,6R)-6-(((5S)-1-(5-CHLORO-1,3-BENZOXAZOL-2-YL)-4-(5-METHYL-2-(TRIAZOL-2-YL)BENZOYL)-1,4-DIAZEPAN-5-YL)METHOXY)-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID

SMILES

CC1=CC(C(=O)N2CCN(CC[C@H]2CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C4=NC5=C(O4)C=CC(Cl)=C5)=C(C=C1)N6N=CC=N6

InChI

InChIKey=ANRMLQUXTPHAEW-QAHRJNDASA-N
InChI=1S/C29H31ClN6O9/c1-15-2-4-20(36-31-7-8-32-36)18(12-15)26(40)35-11-10-34(29-33-19-13-16(30)3-5-21(19)44-29)9-6-17(35)14-43-28-24(39)22(37)23(38)25(45-28)27(41)42/h2-5,7-8,12-13,17,22-25,28,37-39H,6,9-11,14H2,1H3,(H,41,42)/t17-,22-,23-,24+,25-,28+/m0/s1

HIDE SMILES / InChI

Molecular Formula C29H31ClN6O9
Molecular Weight 643.044
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 6 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 18:34:56 GMT 2023
Edited
by admin
on Sat Dec 16 18:34:56 GMT 2023
Record UNII
63UD4J2NG8
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(2S,3S,4S,5R,6R)-6-(((5S)-1-(5-CHLORO-1,3-BENZOXAZOL-2-YL)-4-(5-METHYL-2-(TRIAZOL-2-YL)BENZOYL)-1,4-DIAZEPAN-5-YL)METHOXY)-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID
Systematic Name English
SUVOREXANT METABOLITE M12
Common Name English
Code System Code Type Description
FDA UNII
63UD4J2NG8
Created by admin on Sat Dec 16 18:34:56 GMT 2023 , Edited by admin on Sat Dec 16 18:34:56 GMT 2023
PRIMARY
PUBCHEM
156613649
Created by admin on Sat Dec 16 18:34:56 GMT 2023 , Edited by admin on Sat Dec 16 18:34:56 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
In plasma, M12 was the minor metabolite. In urine, M12 was accounted for 2.7% of the dose.
PLASMA; URINE