Chemical : (2S)-4-Amino-N-{(1R,4R,5R)-5-amino-2-[(3-amino-3-deoxy-alpha-D-threo-hexopyranosyl)oxy]-4-[(2,6-diamino-2,6-dideoxy-alpha-D-threo-hexopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide
Casrn : 48237-20-3 |
MolName : (2S)-4-Amino-N-{(1R,4R,5R)-5-amino-2-[(3-amino-3-deoxy-alpha-D-threo-hexopyranosyl)oxy]-4-[(2,6-diamino-2,6-dideoxy-alpha-D-threo-hexopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide |
MolecularFormula : C22H44N6O12 |
Smiles : NCC[C@@H](C(N[C@H](C[C@H]([C@H](C1O)O[C@H](C([C@H]2O)N)OC(CN)[C@H]2O)N)C1O[C@H](C([C@H]1N)O)OC(CO)[C@H]1O)=O)O |
InChI : InChI=1S/C22H44N6O12/c23-2-1-8(30)20(36)28-7-3-6(25)18(39-21-12(27)15(33)14(32)9(4-24)37-21)17(35)19(7)40-22-16(34)11(26)13(31)10(5-29)38-22/h6-19,21-22,29-35H,1-5,23-27H2,(H,28,36)/t6-,7+,8-,9?,10?,11+,12?,13-,14-,15-,16?,17?,18-,19?,21+,22+/m0/s1 |
InChIK : YISFONZWEZUXDI-YMJGRBERSA-N |
CanonicalSyTyLFy : b9b719f617a53c05 |
TotalMolweight : 584.621 |
Molweight : 584.621 |
MonoisotopicMass : 584.301724 |
CLogP : -8.901 |
CLogS : 0.157 |
H Acceptors : 18 |
H Donors : 13 |
TotalSurfaceArea : 398.06 |
Relative PSA : 0.58421 |
PolarSurfaceArea : 337.73 |
Druglikeness : 6.4361 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.4 |
Molecula Flexibility : 0.4238 |
Molecular Complexity : 0.96174 |
Fragments : 1 |
Non HAtoms : 40 |
NonCHAtoms : 18 |
Electronegative Atoms : 18 |
StereoCenters : 16 |
Rotatable Bond : 10 |
Rings Closures : 3 |
Small Rings : 3 |
Sp3Atoms : 37 |
Amides : 1 |
Amines : 5 |
AlkylAmines : 5 |
BasicNitrogens : 5 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
2 Click to Load Molecule - (2S)-4-Amino-N-{(1R,4R,5R)-5-amino-2-[(3-amino-3-deoxy-alpha-D-threo-hexopyranosyl)oxy]-4-[(2,6-diamino-2,6-dideoxy-alpha-D-threo-hexopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide
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