Chemical : (2,8-~3~H_2_)-7H-Purin-6-amine
Casrn : 72093-28-8 |
MolName : (2,8-~3~H_2_)-7H-Purin-6-amine |
MolecularFormula : C5H3N5T2 |
Smiles : [3H]c1nc(nc([3H])nc2N)c2[nH]1 |
InChI : InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)/i1T,2T |
InChIK : GFFGJBXGBJISGV-RVQWGROCSA-N |
CanonicalSyTyLFy : a2ac9853bc6e0ccb |
TotalMolweight : 139.146 |
Molweight : 139.146 |
MonoisotopicMass : 139.070945 |
CLogP : -0.347 |
CLogS : -2.269 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 102.23 |
Relative PSA : 0.60814 |
PolarSurfaceArea : 80.48 |
Druglikeness : -0.68671 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : low |
Irritant : high |
Nasty Functions : 1,2-diamino-aryl; unwanted atom |
Shape Index : 0.58333 |
Molecular Complexity : 0.7879 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 7 |
Electronegative Atoms : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 9 |
Aromatic Nitrogens : 4 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |