Chemical : (1,8-Dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl 2-amino-2-deoxyhexopyranoside
Casrn : 102831-02-7 |
MolName : (1,8-Dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl 2-amino-2-deoxyhexopyranoside |
MolecularFormula : C21H21NO9 |
Smiles : N[C@H]([C@H]1O)[C@H](OCc(c(O)c2C(c(c3ccc4)c4O)=O)ccc2C3=O)O[C@H](CO)[C@H]1O |
InChI : InChI=1S/C21H21NO9/c22-15-20(29)18(27)12(6-23)31-21(15)30-7-8-4-5-10-14(16(8)25)19(28)13-9(17(10)26)2-1-3-11(13)24/h1-5,12,15,18,20-21,23-25,27,29H,6-7,22H2/t12-,15-,18+,20+,21-/m1/s1 |
InChIK : IVFRTBSFESQPQF-QSIXLNQVSA-N |
CanonicalSyTyLFy : e286705ac65a25e1 |
TotalMolweight : 431.396 |
Molweight : 431.396 |
MonoisotopicMass : 431.121634 |
CLogP : -0.4902 |
CLogS : -3.798 |
H Acceptors : 10 |
H Donors : 6 |
TotalSurfaceArea : 291.81 |
Relative PSA : 0.4347 |
PolarSurfaceArea : 179.77 |
Druglikeness : 1.4142 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.48387 |
Molecula Flexibility : 0.3364 |
Molecular Complexity : 0.93236 |
Fragments : 1 |
Non HAtoms : 31 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
StereoCenters : 5 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 15 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
2 Click to Load Molecule - (1,8-Dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl 2-amino-2-deoxyhexopyranoside
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