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Molecule
5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid, 7-[[[(2-Amino-2-Carboxyethyl)Thio]Acetyl]Amino]-7-Methoxy-3-[[(1-Methyl-1H-Tetrazol-5-Yl)Thio]Methyl]-8-Oxo-, Monosodium Salt, Heptahydrate, [6R-(6Α,7Α)]-
CAS: 92636-39-0 · C16H35N7NaO14S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 92636-39-0
- Molecular Formula
- C16H35N7NaO14S3
- Molecular Mass
- 668.68 g/mol
Identifiers
CAS Registry Number
92636-39-0
SMILES
CO[C@@]1(N=C(O)CSCC(N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21.O.O.O.O.O.O.O.[Na]
InChI Key
RHAMUDWZLLKZNK-IJARWDBPSA-N
InChI
InChI=1S/C16H21N7O7S3.Na.7H2O/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26;;;;;;;;/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28);;7*1H2/t8?,14-,16+;;;;;;;;/m1......../s1
Names and Synonyms
- 5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid, 7-[[[(2-Amino-2-Carboxyethyl)Thio]Acetyl]Amino]-7-Methoxy-3-[[(1-Methyl-1H-Tetrazol-5-Yl)Thio]Methyl]-8-Oxo-, Monosodium Salt, Heptahydrate, [6R-(6Α,7Α)]- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[(2-amino-2-carboxyethyl)thio]acetyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, monosodium salt, heptahydrate, [6R-(6α,7α)]- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 668.68 g/mol | CAS Common Chemistry |
| 668.6820000000001 g/mol | RDKit | |
| 668.682 g/mol | RDKit | |
| 670.554 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C1=C(CSC2=NN=NN2C)CSC3N1C(=O)C3(OC)NC(=O)CSCC(N)C(=O)O.O | CAS Common Chemistry |
| InChI | InChI=1S/C16H21N7O7S3.Na.7H2O/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26;;;;;;;;/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28);;7*1H2/t8?,14-,16+;;;;;;;;/m1......../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RHAMUDWZLLKZNK-IJARWDBPSA-N | CAS Common Chemistry |
| Name | 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[(2-amino-2-carboxyethyl)thio]acetyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, monosodium salt, heptahydrate, [6R-(6α,7α)]- | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| 12 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 426.84999999999997 Ų | RDKit |
| 426.85 Ų | RDKit | |
| LogP | -7.153399999999991 | RDKit |
| -7.1534 | RDKit | |
| Molar Refractivity | 151.06640000000016 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.6 | chempirical lib | |
| Exact Mass | 668.1301810800003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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40
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 = 668.68 g/mol. Edit any field — others recompute live.
