C157H162BrCl13F13N55O18 — CID 159208098
4-(6-amino-2-chloropurin-9-yl)butyl N-[(3-bromophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-chloro-3-fluorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3-chlorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(2,6-dichlorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(2,6-difluorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3-fluorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(methylamino)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 159208098) has the molecular formula C157H162BrCl13F13N55O18 and a molecular weight of 3895.16 g/mol. Its IUPAC name is 4-(6-amino-2-chloropurin-9-yl)butyl N-[(3-bromophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-chloro-3-fluorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3-chlorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(2,6-dichlorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(2,6-difluorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3-fluorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(methylamino)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate.
| Compound Name | 4-(6-amino-2-chloropurin-9-yl)butyl N-[(3-bromophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-chloro-3-fluorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3-chlorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(2,6-dichlorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(2,6-difluorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3-fluorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(methylamino)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate |
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| PubChem CID | 159208098 |
| Molecular Formula | C157H162BrCl13F13N55O18 |
| Molecular Weight | 3895.16 g/mol |
| Exact Mass | 3885.84 |
| IUPAC Name | 4-(6-amino-2-chloropurin-9-yl)butyl N-[(3-bromophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-chloro-3-fluorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3-chlorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(2,6-dichlorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(2,6-difluorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3-fluorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(methylamino)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate |
| SMILES | CNc1nc(N)c2ncn(CCCCOC(=O)NCc3cccc(C(F)(F)F)c3)c2n1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1c(Cl)cccc1Cl.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1c(F)cccc1F.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(Cl)c(C(F)(F)F)c1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(Cl)c(F)c1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1cccc(Br)c1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1cccc(C(F)(F)F)c1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1cccc(Cl)c1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1cccc(F)c1 |
| InChI | InChI=1S/C19H22F3N7O2.C18H17Cl2F3N6O2.C18H18ClF3N6O2.C17H18BrClN6O2.C17H17Cl3N6O2.C17H17Cl2FN6O2.C17H18Cl2N6O2.C17H17ClF2N6O2.C17H18ClFN6O2/c1-24-17-27-15(23)14-16(28-17)29(11-26-14)7-2-3-8-31-18(30)25-10-12-5-4-6-13(9-12)19(20,21)22;19-12-4-3-10(7-11(12)18(21,22)23)8-25-17(30)31-6-2-1-5-29-9-26-13-14(24)27-16(20)28-15(13)29;19-16-26-14(23)13-15(27-16)28(10-25-13)6-1-2-7-30-17(29)24-9-11-4-3-5-12(8-11)18(20,21)22;18-12-5-3-4-11(8-12)9-21-17(26)27-7-2-1-6-25-10-22-13-14(20)23-16(19)24-15(13)25;18-11-4-3-5-12(19)10(11)8-22-17(27)28-7-2-1-6-26-9-23-13-14(21)24-16(20)25-15(13)26;18-11-4-3-10(7-12(11)20)8-22-17(27)28-6-2-1-5-26-9-23-13-14(21)24-16(19)25-15(13)26;18-12-5-3-4-11(8-12)9-21-17(26)27-7-2-1-6-25-10-22-13-14(20)23-16(19)24-15(13)25;18-16-24-14(21)13-15(25-16)26(9-23-13)6-1-2-7-28-17(27)22-8-10-11(19)4-3-5-12(10)20;18-16-23-14(20)13-15(24-16)25(10-22-13)6-1-2-7-27-17(26)21-9-11-4-3-5-12(19)8-11/h4-6,9,11H,2-3,7-8,10H2,1H3,(H,25,30)(H3,23,24,27,28);3-4,7,9H,1-2,5-6,8H2,(H,25,30)(H2,24,27,28);3-5,8,10H,1-2,6-7,9H2,(H,24,29)(H2,23,26,27);3-5,8,10H,1-2,6-7,9H2,(H,21,26)(H2,20,23,24);3-5,9H,1-2,6-8H2,(H,22,27)(H2,21,24,25);3-4,7,9H,1-2,5-6,8H2,(H,22,27)(H2,21,24,25);3-5,8,10H,1-2,6-7,9H2,(H,21,26)(H2,20,23,24);3-5,9H,1-2,6-8H2,(H,22,27)(H2,21,24,25);3-5,8,10H,1-2,6-7,9H2,(H,21,26)(H2,20,23,24) |
| InChIKey | KQDFWTYNZOOACR-UHFFFAOYSA-N |
| XLogP | 31.95 |
| TPSA | 983.58 Ų |
| H-Bond Donors | 19 |
| H-Bond Acceptors | 64 |
| Rotatable Bonds | 64 |
| Heavy Atoms | 257 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3895.16 |
| LogP ≤ 5 | 31.95 |
| H-Bond Donors ≤ 5 | 19 |
| H-Bond Acceptors ≤ 10 | 64 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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