N-((3R)-1-(2,3,6,7-TETRAHYDRO-7-(4-HYDROXY-2-BUTYN-1-YL)-3-METHYL-1-((4-METHYL-2-QUINAZOLINYL-2-14C)METHYL)-2,6-DIOXO-1H-PURIN-8-YL)-3-PIPERIDINYL)ACETAMIDE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C27H30N8O4
Molecular Weight	530.5783
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of N-((3R)-1-(2,3,6,7-TETRAHYDRO-7-(4-HYDROXY-2-BUTYN-1-YL)-3-METHYL-1-((4-METHYL-2-QUINAZOLINYL-2-14C)METHYL)-2,6-DIOXO-1H-PURIN-8-YL)-3-PIPERIDINYL)ACETAMIDE

Structure Search

SMILES

CN1C2=C(N(CC#CCO)C(=N2)N3CCC[C@H](C3)NC(C)=O)C(=O)N(CC4=NC5=CC=CC=C5C(C)=N4)C1=O

InChI

InChIKey=YPUTXYAMPNLRKZ-LJQANCHMSA-N

InChI=1S/C27H30N8O4/c1-17-20-10-4-5-11-21(20)30-22(28-17)16-35-25(38)23-24(32(3)27(35)39)31-26(34(23)13-6-7-14-36)33-12-8-9-19(15-33)29-18(2)37/h4-5,10-11,19,36H,8-9,12-16H2,1-3H3,(H,29,37)/t19-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C27H30N8O4
Molecular Weight	530.5783
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 04:13:11 GMT 2025` Edited by `admin` on `Wed Apr 02 04:13:11 GMT 2025`
Record UNII	YM71J8YOY3
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

LINAGLIPTIN METABOLITE M531(1)

Preferred Name

English

N-((3R)-1-(2,3,6,7-TETRAHYDRO-7-(4-HYDROXY-2-BUTYN-1-YL)-3-METHYL-1-((4-METHYL-2-QUINAZOLINYL-2-14C)METHYL)-2,6-DIOXO-1H-PURIN-8-YL)-3-PIPERIDINYL)ACETAMIDE

Systematic Name

English

ACETAMIDE, N-((3R)-1-(2,3,6,7-TETRAHYDRO-7-(4-HYDROXY-2-BUTYN-1-YL)-3-METHYL-1-((4-METHYL-2-QUINAZOLINYL-2-14C)METHYL)-2,6-DIOXO-1H-PURIN-8-YL)-3-PIPERIDINYL)-

Systematic Name

English

Code System Code Type Description

PUBCHEM

138320030

Created by admin on Wed Apr 02 04:13:11 GMT 2025 , Edited by admin on Wed Apr 02 04:13:11 GMT 2025

PRIMARY

CAS

1297274-01-1

Created by admin on Wed Apr 02 04:13:11 GMT 2025 , Edited by admin on Wed Apr 02 04:13:11 GMT 2025

PRIMARY

FDA UNII

YM71J8YOY3

Created by admin on Wed Apr 02 04:13:11 GMT 2025 , Edited by admin on Wed Apr 02 04:13:11 GMT 2025

PRIMARY

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Linagliptin

PARENT -> METABOLITE

Interaction Type:

MINOR