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1,6-Dihydro-5-(2''-nitrovinyl)-2-(methylthio)-4-{[2',3',4',6'-tetrakis(O-acetyl)-.beta.-D-glucopyranosyl]amino}-6-oxopyrimidine

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

1,6-Dihydro-5-(2''-nitrovinyl)-2-(methylthio)-4-{[2',3',4',6'-tetrakis(O-acetyl)-.beta.-D-glucopyranosyl]amino}-6-oxopyrimidine
SpectraBase Compound ID 2Hn2f6xc46K
InChI InChI=1S/C21H26N4O12S/c1-9(26)33-8-14-15(34-10(2)27)16(35-11(3)28)17(36-12(4)29)20(37-14)22-18-13(6-7-25(31)32)19(30)24-21(23-18)38-5/h6-7,14-17,20H,8H2,1-5H3,(H2,22,23,24,30)/b7-6+/t14-,15-,16+,17-,20-/m1/s1
InChIKey SXPANJULUVIORB-ORTKLGKDSA-N
Mol Weight 558.52 g/mol
Molecular Formula C21H26N4O12S
Exact Mass 558.126793 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IOUp2gBJYvu
Name 1,6-Dihydro-5-(2''-nitrovinyl)-2-(methylthio)-4-{[2',3',4',6'-tetrakis( o-acetyl)-.beta.-D-glucopyranosyl]amino}-6-oxopyrimidine
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 558.126793455 u
Formula C21H26N4O12S
InChI InChI=1S/C21H26N4O12S/c1-9(26)33-8-14-15(34-10(2)27)16(35-11(3)28)17(36-12(4)29)20(37-14)22-18-13(6-7-25(31)32)19(30)24-21(23-18)38-5/h6-7,14-17,20H,8H2,1-5H3,(H2,22,23,24,30)/b7-6+/t14-,15-,16+,17-,20-/m1/s1
InChIKey SXPANJULUVIORB-ORTKLGKDSA-N
Molecular Weight 558.515 g/mol
SMILES C=1(N=C(SC)NC(C1\C=C\N(=O)=O)=O)N[C@]1([C@@]([C@@](OC(=O)C)([C@@]([C@](O1)(COC(=O)C)[H])(OC(=O)C)[H])[H])(OC(=O)C)[H])[H]