Chemical : (1R,2S,5S)-5-(6-Amino-3H-purin-3-yl)cyclopent-3-ene-1,2-diol
Casrn : 634202-50-9 |
MolName : (1R,2S,5S)-5-(6-Amino-3H-purin-3-yl)cyclopent-3-ene-1,2-diol |
MolecularFormula : C10H11N5O2 |
Smiles : NC1=C2N=CN=C2N([C@H]([C@H]2O)C=C[C@@H]2O)C=N1 |
InChI : InChI=1S/C10H11N5O2/c11-9-7-10(13-3-12-7)15(4-14-9)5-1-2-6(16)8(5)17/h1-6,8,16-17H,11H2/t5-,6+,8-/m1/s1 |
InChIK : GDMJSDNVGIRZHB-GKROBHDKSA-N |
CanonicalSyTyLFy : 4e3e49c12b638387 |
TotalMolweight : 233.23 |
Molweight : 233.23 |
MonoisotopicMass : 233.091275 |
CLogP : -2.3454 |
CLogS : -3.128 |
H Acceptors : 7 |
H Donors : 3 |
TotalSurfaceArea : 163.93 |
Relative PSA : 0.48527 |
PolarSurfaceArea : 106.8 |
Druglikeness : 2.4025 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : polar activated DB |
Shape Index : 0.52941 |
Molecula Flexibility : 0.30525 |
Molecular Complexity : 0.84556 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 3 |
Rotatable Bond : 1 |
Rings Closures : 3 |
Small Rings : 3 |
Sp3Atoms : 5 |
BasicNitrogens : 3 |
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 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |