C121H129Cl4F4N35O21S5 — CID 160780686
4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(benzylsulfamoyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(3-methoxyphenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(phenylsulfamoyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[[4-(benzylsulfamoyl)phenyl]methyl]carbamate (PubChem CID 160780686) has the molecular formula C121H129Cl4F4N35O21S5 and a molecular weight of 2787.73 g/mol. Its IUPAC name is 4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(benzylsulfamoyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(3-methoxyphenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(phenylsulfamoyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[[4-(benzylsulfamoyl)phenyl]methyl]carbamate.
| Compound Name | 4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(benzylsulfamoyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(3-methoxyphenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(phenylsulfamoyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[[4-(benzylsulfamoyl)phenyl]methyl]carbamate |
|---|---|
| PubChem CID | 160780686 |
| Molecular Formula | C121H129Cl4F4N35O21S5 |
| Molecular Weight | 2787.73 g/mol |
| Exact Mass | 2783.74 |
| IUPAC Name | 4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(benzylsulfamoyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(3-methoxyphenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(phenylsulfamoyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[[4-(benzylsulfamoyl)phenyl]methyl]carbamate |
| SMILES | COc1cccc(CNS(=O)(=O)c2ccc(CNC(=O)OCCCCn3cnc4c(N)nc(Cl)nc43)cc2)c1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(S(=O)(=O)NCc2cccc(C(F)(F)F)c2)cc1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(S(=O)(=O)NCc2ccccc2)cc1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(S(=O)(=O)Nc2ccccc2)cc1.Nc1nc(F)nc2c1ncn2CCCCOC(=O)NCc1ccc(S(=O)(=O)NCc2ccccc2)cc1 |
| InChI | InChI=1S/C25H25ClF3N7O4S.C25H28ClN7O5S.C24H26ClN7O4S.C24H26FN7O4S.C23H24ClN7O4S/c26-23-34-21(30)20-22(35-23)36(15-32-20)10-1-2-11-40-24(37)31-13-16-6-8-19(9-7-16)41(38,39)33-14-17-4-3-5-18(12-17)25(27,28)29;1-37-19-6-4-5-18(13-19)15-30-39(35,36)20-9-7-17(8-10-20)14-28-25(34)38-12-3-2-11-33-16-29-21-22(27)31-24(26)32-23(21)33;2*25-23-30-21(26)20-22(31-23)32(16-28-20)12-4-5-13-36-24(33)27-14-18-8-10-19(11-9-18)37(34,35)29-15-17-6-2-1-3-7-17;24-22-28-20(25)19-21(29-22)31(15-27-19)12-4-5-13-35-23(32)26-14-16-8-10-18(11-9-16)36(33,34)30-17-6-2-1-3-7-17/h3-9,12,15,33H,1-2,10-11,13-14H2,(H,31,37)(H2,30,34,35);4-10,13,16,30H,2-3,11-12,14-15H2,1H3,(H,28,34)(H2,27,31,32);2*1-3,6-11,16,29H,4-5,12-15H2,(H,27,33)(H2,26,30,31);1-3,6-11,15,30H,4-5,12-14H2,(H,26,32)(H2,25,28,29) |
| InChIKey | SANOOMHQXMEBBR-UHFFFAOYSA-N |
| XLogP | 17.07 |
| TPSA | 779.83 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 46 |
| Rotatable Bonds | 55 |
| Heavy Atoms | 190 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2787.73 |
| LogP ≤ 5 | 17.07 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 46 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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