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Entecavir Monohydrate
CAS: 209216-23-9 | C12H17N5O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
209216-23-9
Molecular Formula:
C12H17N5O4
Molecular Mass:
295.30 g/mol
Names and Synonyms:
Entecavir Monohydrate
6H-Purin-6-one, 2-amino-1,9-dihydro-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]-, hydrate (1:1)
6H-Purin-6-one, 2-amino-1,9-dihydro-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]-, monohydrate
Entecavir monohydrate
Identifiers:
SMILES:
C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(O)nc(=N)[nH]c21.O
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.30 g/mol | CAS Common Chemistry |
| 295.29900000000004 g/mol | RDKit | |
| 295.128054024 g/mol | RDKit | |
| 295.299 g/mol | RDKit | |
| 296.307 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N=C(N)NC2=C1N=CN2C3C(=C)C(CO)C(O)C3.O | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=YXPVEXCTPGULBZ-WQYNNSOESA-N | CAS Common Chemistry |
| Name | Entecavir monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| 9 | chempirical lib | |
| Hydrogen Bond Donors | 5 | RDKit |
| 7 | chempirical lib | |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| 1 | chempirical lib | |
| Topological Polar Surface Area | 162.54 Ų | RDKit |
| 130.64 Ų | chempirical lib | |
| LogP | -1.4098300000000004 | RDKit |
| -1.4098 | RDKit | |
| 0.05 | chempirical lib | |
| Molar Refractivity | 72.3886 | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.5 | chempirical lib |
Related Molecules
Other compounds with formula C12H17N5O4
