8-amino-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-chloro-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2,5-dimethyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyrazin-2-amine;2,7,8-trimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
C146H152ClN43O21 — CID 159859055
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC8-amino-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-chloro-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2,5-dimethyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyrazin-2-amine;2,7,8-trimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESCc1ccc([C@H]2C[C@H](c3noc(Cn4c(C)nc5c(c4=O)N(C)C(=O)C5)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(C)nc5nc(C)n(C)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(C)nc5nc(Cl)n(C)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(C)nc5nc(N)n(C)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(N)nc5nccnc54)n3)CO2)cc1.[2H]c1nc2nc(C)n(Cc3nc([C@@H]4CO[C@@H](c5ccc(C)cc5)C4)no3)c(=O)c2n1C.[2H]c1nc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(C)cc5)C4)no3)c(=O)c2n1C
InChIInChI=1S/C22H24N6O3.C22H23N5O4.C21H21ClN6O3.C21H23N7O3.C21H22N6O3.C20H20N6O3.C19H19N7O2/c1-12-5-7-15(8-6-12)17-9-16(11-30-17)20-25-18(31-26-20)10-28-14(3)24-21-19(22(28)29)27(4)13(2)23-21;1-12-4-6-14(7-5-12)17-8-15(11-30-17)21-24-18(31-25-21)10-27-13(2)23-16-9-19(28)26(3)20(16)22(27)29;2*1-11-4-6-13(7-5-11)15-8-14(10-30-15)18-24-16(31-26-18)9-28-12(2)23-19-17(20(28)29)27(3)21(22)25-19;1-12-4-6-14(7-5-12)16-8-15(10-29-16)19-24-17(30-25-19)9-27-13(2)23-20-18(21(27)28)26(3)11-22-20;1-12-3-5-13(6-4-12)15-7-14(9-28-15)18-23-16(29-24-18)8-26-11-22-19-17(20(26)27)25(2)10-21-19;1-11-2-4-12(5-3-11)14-8-13(10-27-14)16-23-15(28-25-16)9-26-18-17(24-19(26)20)21-6-7-22-18/h5-8,16-17H,9-11H2,1-4H3;4-7,15,17H,8-11H2,1-3H3;4-7,14-15H,8-10H2,1-3H3;4-7,14-15H,8-10H2,1-3H3,(H2,22,25);4-7,11,15-16H,8-10H2,1-3H3;3-6,10-11,14-15H,7-9H2,1-2H3;2-7,13-14H,8-10H2,1H3,(H2,20,21,24)/t16-,17+;15-,17+;2*14-,15+;15-,16+;14-,15+;13-,14+/m0000000/s1/i;;;;11D;10D;
InChIKeyNQXCGQIVCIZWKW-TVYMVINQSA-N
MW2882.57 g/mol
LogP16.80
Rot. Bonds28
About 8-amino-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-chloro-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2,5-dimethyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyrazin-2-amine;2,7,8-trimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
8-amino-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-chloro-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2,5-dimethyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyrazin-2-amine;2,7,8-trimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (PubChem CID 159859055) has the molecular formula C146H152ClN43O21 and a molecular weight of 2882.57 g/mol. Its IUPAC name is 8-amino-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-chloro-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2,5-dimethyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyrazin-2-amine;2,7,8-trimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.
Molecular Properties
| Compound Name | 8-amino-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-chloro-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2,5-dimethyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyrazin-2-amine;2,7,8-trimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one |
|---|---|
| PubChem CID | 159859055 |
| Molecular Formula | C146H152ClN43O21 |
| Molecular Weight | 2882.57 g/mol |
| Exact Mass | 2880.20 |
| IUPAC Name | 8-amino-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-chloro-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2,5-dimethyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyrazin-2-amine;2,7,8-trimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one |
| SMILES | Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(C)nc5c(c4=O)N(C)C(=O)C5)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(C)nc5nc(C)n(C)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(C)nc5nc(Cl)n(C)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(C)nc5nc(N)n(C)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(N)nc5nccnc54)n3)CO2)cc1.[2H]c1nc2nc(C)n(Cc3nc([C@@H]4CO[C@@H](c5ccc(C)cc5)C4)no3)c(=O)c2n1C.[2H]c1nc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(C)cc5)C4)no3)c(=O)c2n1C |
| InChI | InChI=1S/C22H24N6O3.C22H23N5O4.C21H21ClN6O3.C21H23N7O3.C21H22N6O3.C20H20N6O3.C19H19N7O2/c1-12-5-7-15(8-6-12)17-9-16(11-30-17)20-25-18(31-26-20)10-28-14(3)24-21-19(22(28)29)27(4)13(2)23-21;1-12-4-6-14(7-5-12)17-8-15(11-30-17)21-24-18(31-25-21)10-27-13(2)23-16-9-19(28)26(3)20(16)22(27)29;2*1-11-4-6-13(7-5-11)15-8-14(10-30-15)18-24-16(31-26-18)9-28-12(2)23-19-17(20(28)29)27(3)21(22)25-19;1-12-4-6-14(7-5-12)16-8-15(10-29-16)19-24-17(30-25-19)9-27-13(2)23-20-18(21(27)28)26(3)11-22-20;1-12-3-5-13(6-4-12)15-7-14(9-28-15)18-23-16(29-24-18)8-26-11-22-19-17(20(26)27)25(2)10-21-19;1-11-2-4-12(5-3-11)14-8-13(10-27-14)16-23-15(28-25-16)9-26-18-17(24-19(26)20)21-6-7-22-18/h5-8,16-17H,9-11H2,1-4H3;4-7,15,17H,8-11H2,1-3H3;4-7,14-15H,8-10H2,1-3H3;4-7,14-15H,8-10H2,1-3H3,(H2,22,25);4-7,11,15-16H,8-10H2,1-3H3;3-6,10-11,14-15H,7-9H2,1-2H3;2-7,13-14H,8-10H2,1H3,(H2,20,21,24)/t16-,17+;15-,17+;2*14-,15+;15-,16+;14-,15+;13-,14+/m0000000/s1/i;;;;11D;10D; |
| InChIKey | NQXCGQIVCIZWKW-TVYMVINQSA-N |
| XLogP | 16.80 |
| TPSA | 751.44 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 63 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 211 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2882.57 |
| LogP ≤ 5 | 16.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 63 |
Frequently Asked Questions
What is the IUPAC name of 8-amino-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-chloro-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2,5-dimethyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyrazin-2-amine;2,7,8-trimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The IUPAC name of 8-amino-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-chloro-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2,5-dimethyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyrazin-2-amine;2,7,8-trimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (CID 159859055) is 8-amino-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-chloro-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2,5-dimethyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyrazin-2-amine;2,7,8-trimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.
What is the SMILES notation for 8-amino-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-chloro-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2,5-dimethyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyrazin-2-amine;2,7,8-trimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The canonical SMILES for 8-amino-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-chloro-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2,5-dimethyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyrazin-2-amine;2,7,8-trimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(C)nc5c(c4=O)N(C)C(=O)C5)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(C)nc5nc(C)n(C)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(C)nc5nc(Cl)n(C)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(C)nc5nc(N)n(C)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(N)nc5nccnc54)n3)CO2)cc1.[2H]c1nc2nc(C)n(Cc3nc([C@@H]4CO[C@@H](c5ccc(C)cc5)C4)no3)c(=O)c2n1C.[2H]c1nc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(C)cc5)C4)no3)c(=O)c2n1C.
What is the InChIKey of 8-amino-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-chloro-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2,5-dimethyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyrazin-2-amine;2,7,8-trimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The InChIKey is NQXCGQIVCIZWKW-TVYMVINQSA-N. The full InChI is InChI=1S/C22H24N6O3.C22H23N5O4.C21H21ClN6O3.C21H23N7O3.C21H22N6O3.C20H20N6O3.C19H19N7O2/c1-12-5-7-15(8-6-12)17-9-16(11-30-17)20-25-18(31-26-20)10-28-14(3)24-21-19(22(28)29)27(4)13(2)23-21;1-12-4-6-14(7-5-12)17-8-15(11-30-17)21-24-18(31-25-21)10-27-13(2)23-16-9-19(28)26(3)20(16)22(27)29;2*1-11-4-6-13(7-5-11)15-8-14(10-30-15)18-24-16(31-26-18)9-28-12(2)23-19-17(20(28)29)27(3)21(22)25-19;1-12-4-6-14(7-5-12)16-8-15(10-29-16)19-24-17(30-25-19)9-27-13(2)23-20-18(21(27)28)26(3)11-22-20;1-12-3-5-13(6-4-12)15-7-14(9-28-15)18-23-16(29-24-18)8-26-11-22-19-17(20(26)27)25(2)10-21-19;1-11-2-4-12(5-3-11)14-8-13(10-27-14)16-23-15(28-25-16)9-26-18-17(24-19(26)20)21-6-7-22-18/h5-8,16-17H,9-11H2,1-4H3;4-7,15,17H,8-11H2,1-3H3;4-7,14-15H,8-10H2,1-3H3;4-7,14-15H,8-10H2,1-3H3,(H2,22,25);4-7,11,15-16H,8-10H2,1-3H3;3-6,10-11,14-15H,7-9H2,1-2H3;2-7,13-14H,8-10H2,1H3,(H2,20,21,24)/t16-,17+;15-,17+;2*14-,15+;15-,16+;14-,15+;13-,14+/m0000000/s1/i;;;;11D;10D;.
What are the key properties of 8-amino-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-chloro-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2,5-dimethyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyrazin-2-amine;2,7,8-trimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
8-amino-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-chloro-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2,5-dimethyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyrazin-2-amine;2,7,8-trimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one has a molecular weight of 2882.57 g/mol, XLogP of 16.80, 28 rotatable bonds, 2 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-chloro-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-deuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2,5-dimethyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyrazin-2-amine;2,7,8-trimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is sourced from PubChem (CID 159859055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159859055 — identifiers, structure, computed properties (public domain)
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