| SpectraBase Spectrum ID |
2F031Ub1Qic |
| Name |
5-Acetamido-1-methyl-2-(methylthio)-4-(2,3,4,6-tetra-o-acetyl-.beta.-D-glucopyranosylamino)-1H-pyrimidin-6-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
558.163178965 u |
| Formula |
C22H30N4O11S |
| InChI |
InChI=1S/C22H30N4O11S/c1-9(27)23-15-19(25-22(38-7)26(6)21(15)32)24-20-18(36-13(5)31)17(35-12(4)30)16(34-11(3)29)14(37-20)8-33-10(2)28/h14,16-18,20,24H,8H2,1-7H3,(H,23,27)/t14-,16-,17+,18-,20-/m1/s1 |
| InChIKey |
HNOXVZCGJSLMGD-UVNCQSPWSA-N |
| Molecular Weight |
558.559 g/mol |
| SMILES |
C1(C(=C(N=C(N1C)SC)N[C@@]1(O[C@@]([C@]([C@@]([C@]1(OC(=O)C)[H])(OC(=O)C)[H])(OC(=O)C)[H])(COC(=O)C)[H])[H])NC(C)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.822038 |
