C105H127N29O22 — CID 158214051
[6-amino-9-benzyl-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate;[6-amino-9-benzyl-2-(2-methoxyethoxy)purin-8-yl] propyl carbonate;9-benzyl-8-ethoxy-2-(2-methoxyethoxy)purin-6-amine;9-benzyl-2-(2-methoxyethoxy)purin-6-amine;9-benzyl-8-methoxy-2-(2-methoxyethoxy)purin-6-amine;ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate (PubChem CID 158214051) has the molecular formula C105H127N29O22 and a molecular weight of 2147.35 g/mol. Its IUPAC name is [6-amino-9-benzyl-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate;[6-amino-9-benzyl-2-(2-methoxyethoxy)purin-8-yl] propyl carbonate;9-benzyl-8-ethoxy-2-(2-methoxyethoxy)purin-6-amine;9-benzyl-2-(2-methoxyethoxy)purin-6-amine;9-benzyl-8-methoxy-2-(2-methoxyethoxy)purin-6-amine;ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate.
| Compound Name | [6-amino-9-benzyl-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate;[6-amino-9-benzyl-2-(2-methoxyethoxy)purin-8-yl] propyl carbonate;9-benzyl-8-ethoxy-2-(2-methoxyethoxy)purin-6-amine;9-benzyl-2-(2-methoxyethoxy)purin-6-amine;9-benzyl-8-methoxy-2-(2-methoxyethoxy)purin-6-amine;ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate |
|---|---|
| PubChem CID | 158214051 |
| Molecular Formula | C105H127N29O22 |
| Molecular Weight | 2147.35 g/mol |
| Exact Mass | 2145.97 |
| IUPAC Name | [6-amino-9-benzyl-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate;[6-amino-9-benzyl-2-(2-methoxyethoxy)purin-8-yl] propyl carbonate;9-benzyl-8-ethoxy-2-(2-methoxyethoxy)purin-6-amine;9-benzyl-2-(2-methoxyethoxy)purin-6-amine;9-benzyl-8-methoxy-2-(2-methoxyethoxy)purin-6-amine;ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate |
| SMILES | CCCOC(=O)Oc1nc2c(N)nc(OCCOC)nc2n1Cc1ccccc1.CCOC(=O)Oc1nc2c(N)nc(OCCOC)nc2n1Cc1ccccc1.CCOCc1nc2c(NC(=O)OCC)nc3ccccc3c2n1CC(C)(C)O.CCOc1nc2c(N)nc(OCCOC)nc2n1Cc1ccccc1.COCCOc1nc(N)c2nc(OC)n(Cc3ccccc3)c2n1.COCCOc1nc(N)c2ncn(Cc3ccccc3)c2n1 |
| InChI | InChI=1S/C20H26N4O4.C19H23N5O5.C18H21N5O5.C17H21N5O3.C16H19N5O3.C15H17N5O2/c1-5-27-11-15-22-16-17(24(15)12-20(3,4)26)13-9-7-8-10-14(13)21-18(16)23-19(25)28-6-2;1-3-9-28-19(25)29-18-21-14-15(20)22-17(27-11-10-26-2)23-16(14)24(18)12-13-7-5-4-6-8-13;1-3-26-18(24)28-17-20-13-14(19)21-16(27-10-9-25-2)22-15(13)23(17)11-12-7-5-4-6-8-12;1-3-24-17-19-13-14(18)20-16(25-10-9-23-2)21-15(13)22(17)11-12-7-5-4-6-8-12;1-22-8-9-24-15-19-13(17)12-14(20-15)21(16(18-12)23-2)10-11-6-4-3-5-7-11;1-21-7-8-22-15-18-13(16)12-14(19-15)20(10-17-12)9-11-5-3-2-4-6-11/h7-10,26H,5-6,11-12H2,1-4H3,(H,21,23,25);4-8H,3,9-12H2,1-2H3,(H2,20,22,23);4-8H,3,9-11H2,1-2H3,(H2,19,21,22);4-8H,3,9-11H2,1-2H3,(H2,18,20,21);3-7H,8-10H2,1-2H3,(H2,17,19,20);2-6,10H,7-9H2,1H3,(H2,16,18,19) |
| InChIKey | GCKRIQORVIEUES-UHFFFAOYSA-N |
| XLogP | 12.74 |
| TPSA | 628.42 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 50 |
| Rotatable Bonds | 45 |
| Heavy Atoms | 156 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2147.35 |
| LogP ≤ 5 | 12.74 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 50 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|