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Molecule
D-Streptamine, O-2-Deoxy-2-(Methylamino)-Α-L-Glucopyranosyl-(1→2)-O-5-Deoxy-3-C-(Hydroxymethyl)-Α-L-Lyxofuranosyl-(1→4)-N1,N3-Bis(Aminoiminomethyl)-, Sulfate (1:?)
CAS: 1425-61-2 · C21H43N7O16S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1425-61-2
- Molecular Formula
- C21H43N7O16S
- Molecular Mass
- 681.68 g/mol
Identifiers
CAS Registry Number
1425-61-2
SMILES
CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O.O=S(=O)(O)O
InChI Key
GSPKOIJAMLDYCY-RMIBZTJPSA-N
InChI
InChI=1S/C21H41N7O12.H2O4S/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35;1-5(2,3)4/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28);(H2,1,2,3,4)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+;/m0./s1
Names and Synonyms
- D-Streptamine, O-2-Deoxy-2-(Methylamino)-Α-L-Glucopyranosyl-(1→2)-O-5-Deoxy-3-C-(Hydroxymethyl)-Α-L-Lyxofuranosyl-(1→4)-N1,N3-Bis(Aminoiminomethyl)-, Sulfate (1:?) Systematic Name
- D-Streptamine, O-2-deoxy-2-(methylamino)-α-L-glucopyranosyl-(1→2)-O-5-deoxy-3-C-(hydroxymethyl)-α-L-lyxofuranosyl-(1→4)-N1,N3-bis(aminoiminomethyl)-, sulfate (1:?) Synonym
- Streptomycin, dihydro-, sulfate (salt) Synonym
- D-Streptamine, O-2-deoxy-2-(methylamino)-α-L-glucopyranosyl-(1→2)-O-5-deoxy-3-C-(hydroxymethyl)-α-L-lyxofuranosyl-(1→4)-N,N′-bis(aminoiminomethyl)-, sulfate (salt) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 681.68 g/mol | CAS Common Chemistry |
| 681.6750000000006 g/mol | RDKit | |
| 681.675 g/mol | RDKit | |
| 681.668 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)O.N=C(N)NC1C(O)C(O)C(OC2OC(C)C(O)(CO)C2OC3OC(CO)C(O)C(O)C3NC)C(NC(=N)N)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C21H41N7O12.H2O4S/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35;1-5(2,3)4/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28);(H2,1,2,3,4)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GSPKOIJAMLDYCY-RMIBZTJPSA-N | CAS Common Chemistry |
| Name | D-Streptamine, O-2-deoxy-2-(methylamino)-α-L-glucopyranosyl-(1→2)-O-5-deoxy-3-C-(hydroxymethyl)-α-L-lyxofuranosyl-(1→4)-N1,N3-bis(aminoiminomethyl)-, sulfate (1:?) | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 17 | RDKit |
| Hydrogen Bond Donors | 17 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 409.1900000000001 Ų | RDKit |
| 409.19 Ų | RDKit | |
| 417.49 Ų | chempirical lib | |
| LogP | -8.601160000000016 | RDKit |
| -8.6012 | RDKit | |
| Molar Refractivity | 146.5981 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9048 | RDKit |
| 0.9 | chempirical lib | |
| Exact Mass | 681.248699296 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| 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 = 681.68 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H43N7O16S.
