Chemical : (1xi)-1-(7-amino-2h-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-5-chloro-5-deoxy-d-ribitol
Casrn : 75135-41-0 |
MolName : (1xi)-1-(7-amino-2h-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-5-chloro-5-deoxy-d-ribitol |
MolecularFormula : C10H12N5O3Cl |
Smiles : Nc1ncnc2c(C([C@@H]3O)O[C@H](CCl)[C@H]3O)[nH]nc12 |
InChI : InChI=1S/C10H12ClN5O3/c11-1-3-7(17)8(18)9(19-3)5-4-6(16-15-5)10(12)14-2-13-4/h2-3,7-9,17-18H,1H2,(H,15,16)(H2,12,13,14)/t3-,7-,8+,9?/m1/s1 |
InChIK : YTYTYXVZBHJYMY-UENBEXCHSA-N |
CanonicalSyTyLFy : 20d5b13c7dd59ee3 |
TotalMolweight : 285.69 |
Molweight : 285.69 |
MonoisotopicMass : 285.062867 |
CLogP : -1.5901 |
CLogS : -1.656 |
H Acceptors : 8 |
H Donors : 4 |
TotalSurfaceArea : 190.61 |
Relative PSA : 0.51608 |
PolarSurfaceArea : 130.17 |
Druglikeness : -0.76026 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.52632 |
Molecula Flexibility : 0.30063 |
Molecular Complexity : 0.88286 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 4 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 9 |
Sp3Atoms : 8 |
Aromatic Nitrogens : 4 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
2 Click to Load Molecule - (1xi)-1-(7-amino-2h-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-5-chloro-5-deoxy-d-ribitol
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