Chemical : (1-4)-2-Deoxy-2-sulfoamino-beta-D-glucopyranuronan
Casrn : 76081-95-3 |
MolName : (1-4)-2-Deoxy-2-sulfoamino-beta-D-glucopyranuronan |
MolecularFormula : C6H13NO8S |
Smiles : C[C@H]([C@H]([C@@H]([C@@]1(NS(O)(=O)=O)O)O)O)O[C@H]1O |
InChI : InChI=1S/C6H13NO8S/c1-2-3(8)4(9)6(11,5(10)15-2)7-16(12,13)14/h2-5,7-11H,1H3,(H,12,13,14)/t2-,3-,4-,5+,6+/m0/s1 |
InChIK : XLBZOWJXFOHMMX-FQJSGBEDSA-N |
CanonicalSyTyLFy : e95941345a9e7293 |
TotalMolweight : 259.234 |
Molweight : 259.234 |
MonoisotopicMass : 259.036189 |
CLogP : -3.8048 |
CLogS : 0.815 |
H Acceptors : 9 |
H Donors : 6 |
TotalSurfaceArea : 154.46 |
Relative PSA : 0.74803 |
PolarSurfaceArea : 164.93 |
Druglikeness : 3.1587 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.59397 |
Molecular Complexity : 0.81194 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
StereoCenters : 5 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 13 |
Symmetricatoms : 1 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |