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Aztreonam
CAS: 78110-38-0 | C13H17N5O8S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78110-38-0
Molecular Formula:
C13H17N5O8S2
Molecular Mass:
435.44 g/mol
Names and Synonyms:
Aztreonam
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-
Azonam
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)]]-
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
SQ 26776
Azthreonam
Antibiotic Squibb 26,776
Squibb 26776
Aztreonam
Nebactam
Aztreon
Primbactam
Identifiers:
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:
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
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 | 435.44 g/mol | CAS Common Chemistry |
| 435.44000000000005 g/mol | RDKit | |
| 435.051854504 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 |
| LogP | -0.5018299999999982 | RDKit |
| Molar Refractivity | 95.56960000000004 | RDKit |
