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Molecule
Cefbuperazone
CAS: 76610-84-9 · C22H29N9O9S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 76610-84-9
- Molecular Formula
- C22H29N9O9S2
- Molecular Mass
- 627.66 g/mol
Identifiers
CAS Registry Number
76610-84-9
SMILES
CCN1CCN(C(O)=N[C@@H](C(O)=N[C@]2(OC)C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@@H]32)[C@H](C)O)C(=O)C1=O
InChI Key
SMSRCGPDNDCXFR-CYWZMYCQSA-N
InChI
InChI=1S/C22H29N9O9S2/c1-5-29-6-7-30(16(35)15(29)34)20(39)23-12(10(2)32)14(33)24-22(40-4)18(38)31-13(17(36)37)11(8-41-19(22)31)9-42-21-25-26-27-28(21)3/h10,12,19,32H,5-9H2,1-4H3,(H,23,39)(H,24,33)(H,36,37)/t10-,12+,19+,22-/m0/s1
Names and Synonyms
- Cefbuperazone Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R,3S)-2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-3-hydroxy-1-oxobutyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R,7S)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-3-hydroxy-1-oxobutyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, [6R-[6α,7α,7(2R*,3S*)]]- Synonym
- (6R,7S)-7-[[(2R,3S)-2-[[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-3-hydroxy-1-oxobutyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
- Cefbuperazone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 627.66 g/mol | CAS Common Chemistry |
| 627.6620000000003 g/mol | RDKit | |
| 627.662 g/mol | RDKit | |
| 628.533 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=C(CSC2=NN=NN2C)CSC3N1C(=O)C3(OC)NC(=O)C(NC(=O)N4C(=O)C(=O)N(CC)CC4)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H29N9O9S2/c1-5-29-6-7-30(16(35)15(29)34)20(39)23-12(10(2)32)14(33)24-22(40-4)18(38)31-13(17(36)37)11(8-41-19(22)31)9-42-21-25-26-27-28(21)3/h10,12,19,32H,5-9H2,1-4H3,(H,23,39)(H,24,33)(H,36,37)/t10-,12+,19+,22-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SMSRCGPDNDCXFR-CYWZMYCQSA-N | CAS Common Chemistry |
| Melting Point | 118-120 °C | CAS Common Chemistry |
| Name | Cefbuperazone | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| 13 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 236.46999999999994 Ų | RDKit |
| 236.47 Ų | RDKit | |
| LogP | -1.7906999999999944 | RDKit |
| -1.7907 | RDKit | |
| Molar Refractivity | 146.57919999999987 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5909 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 627.1529655080002 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 |
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200 ppm
180
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20
0 ppm
| 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 = 627.66 g/mol. Edit any field — others recompute live.
