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Entecavir
CAS: 142217-69-4 | C12H15N5O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
142217-69-4
Molecular Formula:
C12H15N5O3
Molecular Mass:
277.28 g/mol
Names and Synonyms:
Entecavir
6H-Purin-6-one, 2-amino-1,9-dihydro-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]-
6H-Purin-6-one, 2-amino-1,9-dihydro-9-[4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]-, [1S-(1α,3α,4β)]-
2-Amino-1,9-dihydro-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]-6H-purin-6-one
BMS 200475
Entecavir
SQ 34676
Baraclude
ETV
31: PN: WO2016077321 SEQID: 31 claimed sequence
Identifiers:
SMILES:
C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(O)nc(=N)[nH]c21
InChI:
InChI=1S/C12H15N5O3/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)/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 | 277.28 g/mol | CAS Common Chemistry |
| 277.284 g/mol | RDKit | |
| 277.11748934 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)NC2=C1N=CN2C3C(=C)C(CO)C(O)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C12H15N5O3/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)/t6-,7-,8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QDGZDCVAUDNJFG-FXQIFTODSA-N | CAS Common Chemistry |
| Name | Entecavir | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 131.04 Ų | RDKit |
| LogP | -0.5851300000000004 | RDKit |
| Molar Refractivity | 68.77480000000001 | RDKit |
