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

Details

Stereochemistry	EPIMERIC
Molecular Formula	C27H30N8O4
Molecular Weight	530.5783
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

Structure Search

SMILES

CC#CCN1C(=NC2=C1C(=O)N(CC3=NC4=CC=CC=C4C(C)=N3)C(=O)N2C)N5CCC[C@@H](NC(C)=O)C5O

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	530.5783
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 Dec 16 15:04:16 UTC 2023` Edited by `admin` on `Sat Dec 16 15:04:16 UTC 2023`
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

PUBCHEM

165411998

Created by admin on Sat Dec 16 15:04:16 UTC 2023 , Edited by admin on Sat Dec 16 15:04:16 UTC 2023

PRIMARY

FDA UNII

2VM3C2G9LA

Created by admin on Sat Dec 16 15:04:16 UTC 2023 , Edited by admin on Sat Dec 16 15:04:16 UTC 2023

PRIMARY

Related Record Type Details


					3X29ZEJ4R2

LINAGLIPTIN

PARENT -> METABOLITE

Interaction Type:

MINOR