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Molecule
Polyoxin B
CAS: 19396-06-6 · C17H25N5O13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19396-06-6
- Molecular Formula
- C17H25N5O13
- Molecular Mass
- 507.41 g/mol
Identifiers
CAS Registry Number
19396-06-6
SMILES
N=C(O)OC[C@H](O)[C@@H](O)[C@H](N)C(O)=N[C@H](C(=O)O)[C@H]1O[C@@H](n2cc(CO)c(O)nc2=O)[C@H](O)[C@@H]1O
InChI Key
YFZNSPMAOIVQRP-YVKGXWRCSA-N
InChI
InChI=1S/C17H25N5O13/c18-6(8(25)5(24)3-34-16(19)32)13(29)20-7(15(30)31)11-9(26)10(27)14(35-11)22-1-4(2-23)12(28)21-17(22)33/h1,5-11,14,23-27H,2-3,18H2,(H2,19,32)(H,20,29)(H,30,31)(H,21,28,33)/t5-,6-,7-,8+,9-,10+,11+,14+/m0/s1
Names and Synonyms
- Polyoxin B Common Name
- Duoyangqing Synonym
- β-D-Allofuranuronic acid, 5-[[2-amino-5-O-(aminocarbonyl)-2-deoxy-L-xylonoyl]amino]-1,5-dideoxy-1-[3,4-dihydro-5-(hydroxymethyl)-2,4-dioxo-1(2H)-pyrimidinyl]- Synonym
- Polyoxin B Synonym
- Allofuranuronic acid, 5-(2-amino-2-deoxy-L-xylonamido)-1,5-dideoxy-1-[3,4-dihydro-5-(hydroxymethyl)-2,4-dioxo-1(2H)-pyrimidinyl]-, monocarbamate (ester), β-D- Synonym
- 5-[[2-Amino-5-O-(aminocarbonyl)-2-deoxy-L-xylonoyl]amino]-1,5-dideoxy-1-[3,4-dihydro-5-(hydroxymethyl)-2,4-dioxo-1(2H)-pyrimidinyl]-β-D-allofuranuronic acid Synonym
- Milpan Synonym
- Polar Synonym
- Polar (antibiotic) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 507.41 g/mol | CAS Common Chemistry |
| 507.4090000000002 g/mol | RDKit | |
| 507.409 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)C(N)C(O)C(O)COC(=O)N)C1OC(N2C=C(C(=O)NC2=O)CO)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C17H25N5O13/c18-6(8(25)5(24)3-34-16(19)32)13(29)20-7(15(30)31)11-9(26)10(27)14(35-11)22-1-4(2-23)12(28)21-17(22)33/h1,5-11,14,23-27H,2-3,18H2,(H2,19,32)(H,20,29)(H,30,31)(H,21,28,33)/t5-,6-,7-,8+,9-,10+,11+,14+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YFZNSPMAOIVQRP-YVKGXWRCSA-N | CAS Common Chemistry |
| Melting Point | 150-153 °C (decomp) | CAS Common Chemistry |
| Name | Polyoxin B | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| 14 | RDKit | |
| Hydrogen Bond Donors | 11 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 314.71999999999997 Ų | RDKit |
| 314.72 Ų | RDKit | |
| 309.41 Ų | chempirical lib | |
| LogP | -4.971429999999993 | RDKit |
| -4.9714 | RDKit | |
| Molar Refractivity | 109.79230000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 507.14488585999993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 507.41 g/mol. Edit any field — others recompute live.
