| SpectraBase Spectrum ID |
6QnZnUEER8t |
| Name |
Entecavir hydrate |
| Source of Sample |
Cayman Chemical Company |
| Catalog Number |
13831 |
| Lot Number |
0445069-19 |
| Accessory |
DurasamplIR II |
| Apodization Function |
Norton-Beer, medium |
| CAS Registry Number |
209216-23-9 |
| Copyright |
Copyright © 2019-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C12H17N5O4 |
| IUPAC Name |
2-Amino-1,9-dihydro-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]-6H-purin-6-one, monohydrate |
| InChI |
InChI=1S/C12H15N5O3.H2O/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20;/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20);1H2/t6-,7-,8-;/m0./s1 |
| InChIKey |
YXPVEXCTPGULBZ-WQYNNSOESA-N |
| Instrument Name |
Bio-Rad FTS
|
| SMILES |
N1C(c2c([n]([C@]3(C[C@@]([C@](C3=C)(CO)[H])(O)[H])[H])cn2)\N=C/1N)=O.O |
| Source of Spectrum |
Forensic Spectral Research |
| Synonyms |
Baraclude; BMS 200475; SQ 34,676 |
| Technique |
ATR-Neat |
