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Dimethyl N-{4-[2-(2,4-Diaminopyrazolo[3,4-d]pyrimidin5-yl)ethynyl]benzoyl}-L-glutamate

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Dimethyl N-{4-[2-(2,4-Diaminopyrazolo[3,4-d]pyrimidin5-yl)ethynyl]benzoyl}-L-glutamate
SpectraBase Compound ID 81G5P2fOVUg
InChI InChI=1S/C21H21N7O5/c1-32-15(29)10-9-14(20(31)33-2)24-19(30)12-6-3-11(4-7-12)5-8-13-16-17(22)25-21(23)26-18(16)28-27-13/h3-4,6-7,14H,9-10H2,1-2H3,(H,24,30)(H5,22,23,25,26,27,28)/t14-/m0/s1
InChIKey KNTQIWHHLYVTCU-AWEZNQCLSA-N
Mol Weight 451.44 g/mol
Molecular Formula C21H21N7O5
Exact Mass 451.160417 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 2xHBuOLAwN7
Name Dimethyl N-{4-[2-(2,4-Diaminopyrazolo[3,4-d]pyrimidin5-yl)ethynyl]benzoyl}-L-glutamate
Alternate Name(s) (S)-2-[4-(4,6-Diamino-1H-pyrazolo[3,4-d]pyrimidin-3-ylethynyl)-benzoylamino]-pentanedioic acid dimethyl ester
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H21N7O5
InChI InChI=1S/C21H21N7O5/c1-32-15(29)10-9-14(20(31)33-2)24-19(30)12-6-3-11(4-7-12)5-8-13-16-17(22)25-21(23)26-18(16)28-27-13/h3-4,6-7,14H,9-10H2,1-2H3,(H,24,30)(H5,22,23,25,26,27,28)/t14-/m0/s1
InChIKey KNTQIWHHLYVTCU-AWEZNQCLSA-N
Molecular Weight 451.443 g/mol
SMILES Nc1nc(c2c(n[nH]c2n1)C#Cc1ccc(C(N[C@](C(=O)OC)(CCC(=O)OC)[H])=O)cc1)N
SPLASH splash10-002b-6090200000-8616cb4a782ecaeba642
Source of Spectrum F-48-8096-18
Wiley ID 1387932