3-Methyl-7-(2-butyn-1-yl)-8-[(R)-3-(tertbutyloxycarbonylamino)piperidin-1-yl]-xanthine

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C20H28N6O4
Molecular Weight	416.4741
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 3-Methyl-7-(2-butyn-1-yl)-8-[(R)-3-(tertbutyloxycarbonylamino)piperidin-1-yl]-xanthine

Structure Search

SMILES

CC#CCN1C(=NC2=C1C(=O)NC(=O)N2C)N3CCC[C@H](C3)NC(=O)OC(C)(C)C

InChI

InChIKey=MKEXJLGKOKCUEB-CYBMUJFWSA-N

InChI=1S/C20H28N6O4/c1-6-7-11-26-14-15(24(5)18(28)23-16(14)27)22-17(26)25-10-8-9-13(12-25)21-19(29)30-20(2,3)4/h13H,8-12H2,1-5H3,(H,21,29)(H,23,27,28)/t13-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C20H28N6O4
Molecular Weight	416.4741
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 17:32:27 GMT 2025` Edited by `admin` on `Wed Apr 02 17:32:27 GMT 2025`
Record UNII	2Z5B2A3387
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

(R)-tert-Butyl 1-(7-(but-2-ynyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperidin-3-ylcarbamate

Preferred Name

English

3-Methyl-7-(2-butyn-1-yl)-8-[(R)-3-(tertbutyloxycarbonylamino)piperidin-1-yl]-xanthine

Systematic Name

English

Carbamic acid, [(3R)-1-[7-(2-butynyl)-2,3,6,7-tetrahydro-3-methyl-2,6-dioxo-1H-purin-8-yl]-3-piperidinyl]-, 1,1-dimethylethyl ester

Systematic Name

English

tert-Butyl 1-(7-(but-2-ynyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperidin-3-ylcarbamate, (R)-

Systematic Name

English

Code System Code Type Description

PUBCHEM

11546173

Created by admin on Wed Apr 02 17:32:27 GMT 2025 , Edited by admin on Wed Apr 02 17:32:27 GMT 2025

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FDA UNII

2Z5B2A3387

Created by admin on Wed Apr 02 17:32:27 GMT 2025 , Edited by admin on Wed Apr 02 17:32:27 GMT 2025

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CAS

666816-91-7

Created by admin on Wed Apr 02 17:32:27 GMT 2025 , Edited by admin on Wed Apr 02 17:32:27 GMT 2025

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