Chemical : (2R,3S,5S)-3-(Benzyloxy)-5-[6-(benzyloxy)-2-{[(4-methoxyphenyl)(diphenyl)methyl]amino}-9H-purin-9-yl]-2-[(benzyloxy)methyl]cyclopentan-1-one
Casrn : 142217-79-6 |
MolName : (2R,3S,5S)-3-(Benzyloxy)-5-[6-(benzyloxy)-2-{[(4-methoxyphenyl)(diphenyl)methyl]amino}-9H-purin-9-yl]-2-[(benzyloxy)methyl]cyclopentan-1-one |
MolecularFormula : C52H47N5O5 |
Smiles : COc1ccc(C(c2ccccc2)(c2ccccc2)Nc2nc(OCc3ccccc3)c3ncn([C@@H](C[C@@H]([C@H]4COCc5ccccc5)OCc5ccccc5)C4=O)c3n2)cc1 |
InChI : InChI=1S/C52H47N5O5/c1-59-43-29-27-42(28-30-43)52(40-23-13-5-14-24-40,41-25-15-6-16-26-41)56-51-54-49-47(50(55-51)62-34-39-21-11-4-12-22-39)53-36-57(49)45-31-46(61-33-38-19-9-3-10-20-38)44(48(45)58)35-60-32-37-17-7-2-8-18-37/h2-30,36,44-46H,31-35H2,1H3,(H |
InChIK : JBDUMGNQMZHOMS-ZUYNZICMSA-N |
CanonicalSyTyLFy : 5925fa2981814687 |
TotalMolweight : 821.975 |
Molweight : 821.975 |
MonoisotopicMass : 821.35772 |
CLogP : 8.8143 |
CLogS : -8.881 |
H Acceptors : 10 |
H Donors : 1 |
TotalSurfaceArea : 636.58 |
Relative PSA : 0.16381 |
PolarSurfaceArea : 109.62 |
Druglikeness : 1.5547 |
Mutagenic : low |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : |
Shape Index : 0.35484 |
Molecula Flexibility : 0.34443 |
Molecular Complexity : 0.96411 |
Fragments : 1 |
Non HAtoms : 62 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
StereoCenters : 3 |
Rotatable Bond : 17 |
Rings Closures : 9 |
Small Rings : 9 |
Aromatic Rings : 8 |
Aromatic Atoms : 45 |
Sp3Atoms : 14 |
Symmetricatoms : 16 |
Aromatic Nitrogens : 4 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
2 Click to Load Molecule - (2R,3S,5S)-3-(Benzyloxy)-5-[6-(benzyloxy)-2-{[(4-methoxyphenyl)(diphenyl)methyl]amino}-9H-purin-9-yl]-2-[(benzyloxy)methyl]cyclopentan-1-one
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|