Chemical : (1R,4R)-4,6-Diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,3,6-trideoxy-alpha-D-glycero-hexopyranoside
Casrn : 71122-29-7 |
MolName : (1R,4R)-4,6-Diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,3,6-trideoxy-alpha-D-glycero-hexopyranoside |
MolecularFormula : C12H26N4O5 |
Smiles : NCC([C@H](CC1N)O)O[C@@H]1O[C@H](C(C[C@H](C1O)N)N)C1O |
InChI : InChI=1S/C12H26N4O5/c13-3-8-7(17)2-6(16)12(20-8)21-11-5(15)1-4(14)9(18)10(11)19/h4-12,17-19H,1-3,13-16H2/t4-,5?,6?,7+,8?,9?,10?,11+,12+/m0/s1 |
InChIK : QBWLTQZEVUXXSR-ADMSZKOZSA-N |
CanonicalSyTyLFy : b027b344eeaadd67 |
TotalMolweight : 306.361 |
Molweight : 306.361 |
MonoisotopicMass : 306.190321 |
CLogP : -4.7847 |
CLogS : -0.558 |
H Acceptors : 9 |
H Donors : 7 |
TotalSurfaceArea : 213.41 |
Relative PSA : 0.56408 |
PolarSurfaceArea : 183.23 |
Druglikeness : 2.9126 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52381 |
Molecula Flexibility : 0.4022 |
Molecular Complexity : 0.81997 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 9 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 21 |
Amines : 4 |
AlkylAmines : 4 |
BasicNitrogens : 4 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
2 Click to Load Molecule - (1R,4R)-4,6-Diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,3,6-trideoxy-alpha-D-glycero-hexopyranoside
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