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Molecule
Apramycin Sulfate
CAS: 65710-07-8 · C21H43N5O15S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 65710-07-8
- Molecular Formula
- C21H43N5O15S
- Molecular Mass
- 637.66 g/mol
Identifiers
CAS Registry Number
65710-07-8
SMILES
CN[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@H]2O)O[C@H]2C[C@@H](N)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)O[C@@H]2[C@@H]1O.O=S(=O)(O)O
InChI Key
WGLYHYWDYPSNPF-RQFIXDHTSA-N
InChI
InChI=1S/C21H41N5O11.H2O4S/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31;1-5(2,3)4/h5-21,26-32H,2-4,22-25H2,1H3;(H2,1,2,3,4)/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-;/m1./s1
Names and Synonyms
- Apramycin Sulfate Synonym
- D-Streptamine, O-4-amino-4-deoxy-α-D-glucopyranosyl-(1→8)-O-(8R)-2-amino-2,3,7-trideoxy-7-(methylamino)-D-glycero-α-D-allo-octodialdo-1,5:8,4-dipyranosyl-(1→4)-2-deoxy-, sulfate (1:?) Synonym
- D-Streptamine, O-4-amino-4-deoxy-α-D-glucopyranosyl-(1→8)-O-(8R)-2-amino-2,3,7-trideoxy-7-(methylamino)-D-glycero-α-D-allo-octodialdo-1,5:8,4-dipyranosyl-(1→4)-2-deoxy-, sulfate (salt) Synonym
- Apramycin sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 637.66 g/mol | CAS Common Chemistry |
| 637.6620000000005 g/mol | RDKit | |
| 637.662 g/mol | RDKit | |
| 637.655 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)O.OCC1OC(OC2OC3CC(N)C(OC3C(O)C2NC)OC4C(O)C(O)C(N)CC4N)C(O)C(O)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C21H41N5O11.H2O4S/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31;1-5(2,3)4/h5-21,26-32H,2-4,22-25H2,1H3;(H2,1,2,3,4)/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WGLYHYWDYPSNPF-RQFIXDHTSA-N | CAS Common Chemistry |
| Name | Apramycin sulfate | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 18 | RDKit |
| Hydrogen Bond Donors | 13 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 358.24000000000007 Ų | RDKit |
| 358.24 Ų | RDKit | |
| 390.24 Ų | chempirical lib | |
| LogP | -7.602100000000014 | RDKit |
| -7.6021 | RDKit | |
| Molar Refractivity | 137.22150000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 637.2476366760001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 637.66 g/mol. Edit any field — others recompute live.
