Chemical : (1R,4R,6R)-4,6-Diamino-3-[(3-amino-3-deoxy-alpha-D-threo-hexopyranosyl)oxy]-2-hydroxycyclohexyl 2-amino-2,3,6-trideoxy-6-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)
Casrn : 419573-18-5 |
MolName : (1R,4R,6R)-4,6-Diamino-3-[(3-amino-3-deoxy-alpha-D-threo-hexopyranosyl)oxy]-2-hydroxycyclohexyl 2-amino-2,3,6-trideoxy-6-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino) |
MolecularFormula : C28H51N7O11S |
Smiles : N[C@H](C[C@H](C(C1O)O[C@H](C([C@H]2N)O)OC(CO)[C@H]2O)N)[C@H]1O[C@H](C(C1)N)OC(CNC(CCCC[C@@H]([C@H]2N3)SC[C@@H]2NC3=O)=O)[C@H]1O |
InChI : InChI=1S/C28H51N7O11S/c29-10-5-11(30)25(46-27-22(40)19(32)21(39)16(8-36)44-27)23(41)24(10)45-26-12(31)6-14(37)15(43-26)7-33-18(38)4-2-1-3-17-20-13(9-47-17)34-28(42)35-20/h10-17,19-27,36-37,39-41H,1-9,29-32H2,(H,33,38)(H2,34,35,42)/t10-,11+,12?,13-,14+,15? |
InChIK : DNMIHSPKPKIPBY-OQULRPMLSA-N |
CanonicalSyTyLFy : 3bc4c45d0b2b10f0 |
TotalMolweight : 693.817 |
Molweight : 693.817 |
MonoisotopicMass : 693.336728 |
CLogP : -5.7073 |
CLogS : -2.509 |
H Acceptors : 18 |
H Donors : 12 |
TotalSurfaceArea : 475.54 |
Relative PSA : 0.51422 |
PolarSurfaceArea : 337.68 |
Druglikeness : -8.1257 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.53191 |
Molecula Flexibility : 0.41963 |
Molecular Complexity : 0.96038 |
Fragments : 1 |
Non HAtoms : 47 |
NonCHAtoms : 19 |
Electronegative Atoms : 19 |
StereoCenters : 17 |
Rotatable Bond : 12 |
Rings Closures : 5 |
Small Rings : 5 |
Sp3Atoms : 40 |
Amides : 3 |
Amines : 4 |
AlkylAmines : 4 |
BasicNitrogens : 4 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
2 Click to Load Molecule - (1R,4R,6R)-4,6-Diamino-3-[(3-amino-3-deoxy-alpha-D-threo-hexopyranosyl)oxy]-2-hydroxycyclohexyl 2-amino-2,3,6-trideoxy-6-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)
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