Chemical : 7,9-Dimethyl-7H-purin-9-ium iodide
Casrn : 19165-48-1 |
MolName : 7,9-Dimethyl-7H-purin-9-ium iodide |
MolecularFormula : I.C7H9N4 |
Smiles : Cn1c2cncnc2[n+](C)c1.[I-] |
InChI : InChI=1S/C7H9N4.HI/c1-10-5-11(2)7-6(10)3-8-4-9-7;/h3-5H,1-2H3;1H/q+1;/p-1 |
InChIK : RPVAUGICHACYHU-UHFFFAOYSA-M |
CanonicalSyTyLFy : f1d2a6c03085fc3b |
TotalMolweight : 276.076 |
Molweight : 149.176 |
MonoisotopicMass : 149.082721 |
CLogP : -3.8119 |
CLogS : -0.994 |
H Acceptors : 4 |
TotalSurfaceArea : 116.4 |
Relative PSA : 0.27122 |
PolarSurfaceArea : 34.59 |
Druglikeness : 0.21527 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.54545 |
Molecular Complexity : 0.76416 |
Fragments : 2 |
Non HAtoms : 11 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 9 |
Sp3Atoms : 2 |
Aromatic Nitrogens : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |