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Molecule
Aztreonam
CAS: 78110-38-0 · C13H17N5O8S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78110-38-0
- Molecular Formula
- C13H17N5O8S2
- Molecular Mass
- 435.44 g/mol
Identifiers
CAS Registry Number
78110-38-0
SMILES
C[C@H]1[C@H](N=C(O)/C(=NOC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O
InChI Key
WZPBZJONDBGPKJ-VEHQQRBSSA-N
InChI
InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1
Names and Synonyms
- Aztreonam Common Name
- Propanoic acid, 2-[[(Z)-[1-(2-amino-4-thiazolyl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfo-3-azetidinyl]amino]-2-oxoethylidene]amino]oxy]-2-methyl- Synonym
- Azonam Synonym
- Propanoic acid, 2-[[[1-(2-amino-4-thiazolyl)-2-[(2-methyl-4-oxo-1-sulfo-3-azetidinyl)amino]-2-oxoethylidene]amino]oxy]-2-methyl-, [2S-[2α,3β(Z)]]- Synonym
- 2-[[(Z)-[1-(2-Amino-4-thiazolyl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfo-3-azetidinyl]amino]-2-oxoethylidene]amino]oxy]-2-methylpropanoic acid Synonym
- SQ 26776 Synonym
- Azthreonam Synonym
- Antibiotic Squibb 26,776 Synonym
- Squibb 26776 Synonym
- Aztreonam Synonym
- Nebactam Synonym
- Aztreon Synonym
- Primbactam Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 435.44 g/mol | CAS Common Chemistry |
| 435.44000000000005 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(ON=C(C(=O)NC1C(=O)N(C1C)S(=O)(=O)O)C=2N=C(SC2)N)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WZPBZJONDBGPKJ-VEHQQRBSSA-N | CAS Common Chemistry |
| Name | Aztreonam | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 205.79999999999998 Ų | RDKit |
| 205.8 Ų | RDKit | |
| 221.93 Ų | chempirical lib | |
| LogP | -0.5018299999999982 | RDKit |
| -0.5018 | RDKit | |
| Molar Refractivity | 95.56960000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| Exact Mass | 435.051854504 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 |
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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 = 435.44 g/mol. Edit any field — others recompute live.
