ethyl 3-phenyl-2-{[5-(9H-purin-6-ylsulfanyl)pentanoyl]amino}propanoate

SpectraBase Compound ID	Jjf5tJp6sU0
InChI	InChI=1S/C21H25N5O3S/c1-2-29-21(28)16(12-15-8-4-3-5-9-15)26-17(27)10-6-7-11-30-20-18-19(23-13-22-18)24-14-25-20/h3-5,8-9,13-14,16H,2,6-7,10-12H2,1H3,(H,26,27)(H,22,23,24,25)
InChIKey	NCCQJKROTROLMC-UHFFFAOYSA-N Google Search
Mol Weight	427.52 g/mol
Molecular Formula	C21H25N5O3S
Exact Mass	427.167811 g/mol

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SpectraBase Spectrum ID	HEMTBo9P2dk
Name	ethyl 3-phenyl-2-{[5-(9H-purin-6-ylsulfanyl)pentanoyl]amino}propanoate
Author	A.V.Yarkov, IPAC, Russia
Copyright	Copyright © 2016-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2016-2021 John Wiley & Sons, Inc. All Rights Reserved.
InChI	InChI=1S/C21H25N5O3S/c1-2-29-21(28)16(12-15-8-4-3-5-9-15)26-17(27)10-6-7-11-30-20-18-19(23-13-22-18)24-14-25-20/h3-5,8-9,13-14,16H,2,6-7,10-12H2,1H3,(H,26,27)(H,22,23,24,25)
InChIKey	NCCQJKROTROLMC-UHFFFAOYSA-N
NMR Offset	15.328
NMR Spectrometer Frequency	300.135
Observed nucleus	1H
Origin	1H_UBI-VK_18310_16678
Owner	Copyright (C) 2016 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright (C) 2016 John Wiley & Sons, Inc.
Sample State	soluted
Solvent	DMSO-d6
Source File Reference	VendorID: 987/00004220; Labnumber: 987/00004220218851; VK_ID: VK-016683
Temperature	318 °C