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Molecule
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
Identifiers
CAS Registry Number
142217-69-4
SMILES
C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(O)nc(=N)[nH]c21
InChI Key
QDGZDCVAUDNJFG-FXQIFTODSA-N
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
Names and Synonyms
- Entecavir Common Name
- 6H-Purin-6-one, 2-amino-1,9-dihydro-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]- Synonym
- 6H-Purin-6-one, 2-amino-1,9-dihydro-9-[4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]-, [1S-(1α,3α,4β)]- Synonym
- 2-Amino-1,9-dihydro-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]-6H-purin-6-one Synonym
- BMS 200475 Synonym
- Entecavir Synonym
- SQ 34676 Synonym
- Baraclude Synonym
- ETV Synonym
- 31: PN: WO2016077321 SEQID: 31 claimed sequence Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.28 g/mol | CAS Common Chemistry |
| 277.284 g/mol | RDKit | |
| 278.292 g/mol | chempirical lib | |
| 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 |
| 6 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 131.04 Ų | RDKit |
| 121.41 Ų | chempirical lib | |
| LogP | -0.5851300000000004 | RDKit |
| -0.5851 | RDKit | |
| Molar Refractivity | 68.77480000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| Exact Mass | 277.11748934 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 277.28 g/mol. Edit any field — others recompute live.
