| SpectraBase Spectrum ID |
HP40hCXtyry |
| 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 SmartSpectra Model v1.42 |
| 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] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.856758 |
![1,6-Dihydro-5-(2''-nitrovinyl)-2-(methylthio)-4-{[2',3',4',6'-tetrakis(O-acetyl)-.beta.-D-glucopyranosyl]amino}-6-oxopyrimidine](/api/spectrum/HP40hCXtyry/structure.png?h=300&w=458 "1,6-Dihydro-5-(2''-nitrovinyl)-2-(methylthio)-4-{[2',3',4',6'-tetrakis(O-acetyl)-.beta.-D-glucopyranosyl]amino}-6-oxopyrimidine")
