Chemical : (1r,2s)-2-(6-chloro-9h-purin-9-yl)cyclohexanol
Casrn : 10-4-5466 |
MolName : (1r,2s)-2-(6-chloro-9h-purin-9-yl)cyclohexanol |
MolecularFormula : C11H13N4OCl |
Smiles : O[C@H](CCCC1)[C@H]1n1c(ncnc2Cl)c2nc1 |
InChI : InChI=1S/C11H13ClN4O/c12-10-9-11(14-5-13-10)16(6-15-9)7-3-1-2-4-8(7)17/h5-8,17H,1-4H2/t7-,8+/m0/s1 |
InChIK : CKTCXOLCNXSTKZ-JGVFFNPUSA-N |
CanonicalSyTyLFy : 8ca05fbb11975d7f |
TotalMolweight : 252.704 |
Molweight : 252.704 |
MonoisotopicMass : 252.077788 |
CLogP : 1.8068 |
CLogS : -2.247 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 181.65 |
Relative PSA : 0.29111 |
PolarSurfaceArea : 63.83 |
Druglikeness : -2.7915 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52941 |
Molecula Flexibility : 0.20243 |
Molecular Complexity : 0.808 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 2 |
Rotatable Bond : 1 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 9 |
Sp3Atoms : 7 |
Aromatic Nitrogens : 4 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |