Chemical : (1S,2S,3S,5S)-5-[2-Amino-6-(benzyloxy)-9H-purin-9-yl]-3-(benzyloxy)-2-[(benzyloxy)methyl]cyclopentan-1-ol
Casrn : 142217-77-4 |
MolName : (1S,2S,3S,5S)-5-[2-Amino-6-(benzyloxy)-9H-purin-9-yl]-3-(benzyloxy)-2-[(benzyloxy)methyl]cyclopentan-1-ol |
MolecularFormula : C32H33N5O4 |
Smiles : Nc(nc1OCc2ccccc2)nc2c1ncn2[C@@H](C[C@@H]([C@H]1COCc2ccccc2)OCc2ccccc2)[C@H]1O |
InChI : InChI=1S/C32H33N5O4/c33-32-35-30-28(31(36-32)41-19-24-14-8-3-9-15-24)34-21-37(30)26-16-27(40-18-23-12-6-2-7-13-23)25(29(26)38)20-39-17-22-10-4-1-5-11-22/h1-15,21,25-27,29,38H,16-20H2,(H2,33,35,36)/t25-,26-,27+,29-/m0/s1 |
InChIK : SYPCZZWUNIHLBU-RZLMRTLUSA-N |
CanonicalSyTyLFy : 7db32ed3f84f1c43 |
TotalMolweight : 551.645 |
Molweight : 551.645 |
MonoisotopicMass : 551.253255 |
CLogP : 4.3356 |
CLogS : -5.847 |
H Acceptors : 9 |
H Donors : 2 |
TotalSurfaceArea : 422.79 |
Relative PSA : 0.23215 |
PolarSurfaceArea : 117.54 |
Druglikeness : 0.56204 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.4878 |
Molecula Flexibility : 0.3353 |
Molecular Complexity : 0.91945 |
Fragments : 1 |
Non HAtoms : 41 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 4 |
Rotatable Bond : 11 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 5 |
Aromatic Atoms : 27 |
Sp3Atoms : 13 |
Symmetricatoms : 6 |
Aromatic Nitrogens : 4 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
2 Click to Load Molecule - (1S,2S,3S,5S)-5-[2-Amino-6-(benzyloxy)-9H-purin-9-yl]-3-(benzyloxy)-2-[(benzyloxy)methyl]cyclopentan-1-ol
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