Chemical : (1S,2R,5S)-5-(8-Aminoimidazo[1,2-a]pyrazin-3-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
Casrn : 1186073-08-4 |
MolName : (1S,2R,5S)-5-(8-Aminoimidazo[1,2-a]pyrazin-3-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol |
MolecularFormula : C12H14N4O3 |
Smiles : Nc1nccn2c1ncc2[C@@H]([C@@H]1O)C=C(CO)[C@H]1O |
InChI : InChI=1S/C12H14N4O3/c13-11-12-15-4-8(16(12)2-1-14-11)7-3-6(5-17)9(18)10(7)19/h1-4,7,9-10,17-19H,5H2,(H2,13,14)/t7-,9-,10+/m1/s1 |
InChIK : RSMIYIJRSZAWDI-QNSHHTMESA-N |
CanonicalSyTyLFy : f23572240d53fa02 |
TotalMolweight : 262.268 |
Molweight : 262.268 |
MonoisotopicMass : 262.106591 |
CLogP : -1.342 |
CLogS : -2.815 |
H Acceptors : 7 |
H Donors : 4 |
TotalSurfaceArea : 186.07 |
Relative PSA : 0.45392 |
PolarSurfaceArea : 116.9 |
Druglikeness : 2.5422 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52632 |
Molecula Flexibility : 0.28588 |
Molecular Complexity : 0.87338 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 3 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 9 |
Sp3Atoms : 7 |
Aromatic Nitrogens : 3 |
BasicNitrogens : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
2 Click to Load Molecule - (1S,2R,5S)-5-(8-Aminoimidazo[1,2-a]pyrazin-3-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|