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Molecule
(1R,4S,5S,6S)-4-Amino-2-Thiabicyclo[3.1.0]Hexane-4,6-Dicarboxylic Acid 2,2-Dioxide
CAS: 635318-11-5 · C7H9NO6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 635318-11-5
- Molecular Formula
- C7H9NO6S
- Molecular Mass
- 235.22 g/mol
Identifiers
CAS Registry Number
635318-11-5
SMILES
N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2[C@H](C(=O)O)[C@H]21
InChI Key
AVDUGNCTZRCAHH-MDASVERJSA-N
InChI
InChI=1S/C7H9NO6S/c8-7(6(11)12)1-15(13,14)4-2(3(4)7)5(9)10/h2-4H,1,8H2,(H,9,10)(H,11,12)/t2-,3-,4+,7+/m1/s1
Names and Synonyms
- (1R,4S,5S,6S)-4-Amino-2-Thiabicyclo[3.1.0]Hexane-4,6-Dicarboxylic Acid 2,2-Dioxide Systematic Name
- Pomaglumetad Synonym
- LY 404040 Synonym
- LY 404039 Synonym
- 2-Thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid, 4-amino-, 2,2-dioxide, (1R,4S,5S,6S)- Synonym
- (1R,4S,5S,6S)-4-Amino-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid 2,2-dioxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.22 g/mol | CAS Common Chemistry |
| 235.217 g/mol | RDKit | |
| 235.21 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1C2C1S(=O)(=O)CC2(N)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO6S/c8-7(6(11)12)1-15(13,14)4-2(3(4)7)5(9)10/h2-4H,1,8H2,(H,9,10)(H,11,12)/t2-,3-,4+,7+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AVDUGNCTZRCAHH-MDASVERJSA-N | CAS Common Chemistry |
| Melting Point | >250 °C @ Solvent: Water | CAS Common Chemistry |
| Name | (1R,4S,5S,6S)-4-Amino-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid 2,2-dioxide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 134.76 Ų | RDKit |
| LogP | -2.1038999999999994 | RDKit |
| -2.1039 | RDKit | |
| Molar Refractivity | 46.744800000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 235.015058008 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 |
|---|
200 ppm
180
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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 = 235.22 g/mol. Edit any field — others recompute live.
