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Details

Stereochemistry EPIMERIC
Molecular Formula C27H30N8O4
Molecular Weight 530.5793
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of N-((3R)-1-(7-BUT-2-YNYL-3-METHYL-1-((4-METHYLQUINAZOLIN-2-YL)METHYL)-2,6-DIOXO-PURIN-8-YL)-2-HYDROXY-3-PIPERIDYL)ACETAMIDE

SMILES

CC#CCn1c2c(nc1N3CCC[C@]([H])(C3([H])O)N=C(C)O)n(C)c(=O)n(Cc4nc(C)c5ccccc5n4)c2=O

InChI

InChIKey=OFRFNAFLSCSEND-CGHJUBPDSA-N
InChI=1S/C27H30N8O4/c1-5-6-13-33-22-23(31-26(33)34-14-9-12-20(24(34)37)29-17(3)36)32(4)27(39)35(25(22)38)15-21-28-16(2)18-10-7-8-11-19(18)30-21/h7-8,10-11,20,24,37H,9,12-15H2,1-4H3,(H,29,36)/t20-,24?/m1/s1

HIDE SMILES / InChI

Molecular Formula C27H30N8O4
Molecular Weight 530.5793
Charge 0
Count
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 1 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 06:46:58 UTC 2021
Edited
by admin
on Sat Jun 26 06:46:58 UTC 2021
Record UNII
2VM3C2G9LA
Record Status Validated (UNII)
Record Version
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Name Type Language
N-((3R)-1-(7-BUT-2-YNYL-3-METHYL-1-((4-METHYLQUINAZOLIN-2-YL)METHYL)-2,6-DIOXO-PURIN-8-YL)-2-HYDROXY-3-PIPERIDYL)ACETAMIDE
Systematic Name English
LINAGLIPTIN METABOLITE M531(2)
Common Name English
Code System Code Type Description
FDA UNII
2VM3C2G9LA
Created by admin on Sat Jun 26 06:46:58 UTC 2021 , Edited by admin on Sat Jun 26 06:46:58 UTC 2021
PRIMARY
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