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Xanthine, 8-[4-[[(isopropylamino)carbonyl]methoxy]phenyl]-1,3-dipropyl

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Xanthine, 8-[4-[[(isopropylamino)carbonyl]methoxy]phenyl]-1,3-dipropyl
SpectraBase Compound ID Enii4HuM5lL
InChI InChI=1S/C22H29N5O4/c1-5-11-26-20-18(21(29)27(12-6-2)22(26)30)24-19(25-20)15-7-9-16(10-8-15)31-13-17(28)23-14(3)4/h7-10,14H,5-6,11-13H2,1-4H3,(H,23,28)(H,24,25)
InChIKey VMKKKKTUBWFUJW-UHFFFAOYSA-N
Mol Weight 427.51 g/mol
Molecular Formula C22H29N5O4
Exact Mass 427.221954 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Imq5ufLPuAf
Name Xanthine, 8-[4-[[(isopropylamino)carbonyl]methoxy]phenyl]-1,3-dipropyl
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 427.221954430 u
Formula C22H29N5O4
InChI InChI=1S/C22H29N5O4/c1-5-11-26-20-18(21(29)27(12-6-2)22(26)30)24-19(25-20)15-7-9-16(10-8-15)31-13-17(28)23-14(3)4/h7-10,14H,5-6,11-13H2,1-4H3,(H,23,28)(H,24,25)
InChIKey VMKKKKTUBWFUJW-UHFFFAOYSA-N
Molecular Weight 427.505 g/mol
SMILES C12=C(C(N(C(N2CCC)=O)CCC)=O)N=C(N1)C1=CC=C(C=C1)OCC(NC(C)C)=O