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Molecule
Zanamivir
CAS: 139110-80-8 · C12H20N4O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 139110-80-8
- Molecular Formula
- C12H20N4O7
- Molecular Mass
- 332.31 g/mol
Identifiers
CAS Registry Number
139110-80-8
SMILES
CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
InChI Key
ARAIBEBZBOPLMB-UFGQHTETSA-N
InChI
InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
Names and Synonyms
- Zanamivir Common Name
- D-glycero-D-galacto-Non-2-enonic acid, 5-(acetylamino)-4-[(aminoiminomethyl)amino]-2,6-anhydro-3,4,5-trideoxy- Synonym
- 5-(Acetylamino)-4-[(aminoiminomethyl)amino]-2,6-anhydro-3,4,5-trideoxy-D-glycero-D-galacto-non-2-enonic acid Synonym
- 4-Guanidino-Neu5Ac2en Synonym
- GG 167 Synonym
- GR 121167X Synonym
- Zanamivir Synonym
- GANA Synonym
- GANA (inhibitor) Synonym
- 4-Guanidino-2,4-dideoxy-2,3-dehydro-N-acetylneuraminic acid Synonym
- Relenza Synonym
- Zanamir Synonym
- 5-Acetamido-4-guanidino-2,3,4,5-tetradeoxy-D-glycero-D-galacto-non-2-enopyranosonic acid Synonym
- (2R,3R,4S)-4-Guanidino-3-(prop-1-en-2-ylamino)-2-((1R,2R)-1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid Synonym
- Zanamvir Synonym
- Zanamiwei Synonym
- Dectova Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 332.31 g/mol | CAS Common Chemistry |
| 332.313 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1OC(C(O)C(O)CO)C(NC(=O)C)C(C1)NC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ARAIBEBZBOPLMB-UFGQHTETSA-N | CAS Common Chemistry |
| Melting Point | 253-255 °C | CAS Common Chemistry |
| Name | Zanamivir | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 201.71 Ų | RDKit |
| 189.86 Ų | chempirical lib | |
| LogP | -2.735529999999997 | RDKit |
| -2.7355 | RDKit | |
| Molar Refractivity | 78.0548 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5833 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 332.1331989800001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 332.31 g/mol. Edit any field — others recompute live.
