2-amino-7-methyl-1-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-amino-1-methyl-7-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2-amino-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;2-chloro-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-[[3-[(3R,5R)-5-(4-ethynylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;3-methyl-N-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxamide;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-6,8-dihydro-5H-quinazoline-4,7-dione;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8H-quinazoline-4,7-dione
C164H161ClN46O26 — CID 157085110
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-amino-7-methyl-1-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-amino-1-methyl-7-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2-amino-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;2-chloro-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-[[3-[(3R,5R)-5-(4-ethynylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;3-methyl-N-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxamide;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-6,8-dihydro-5H-quinazoline-4,7-dione;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8H-quinazoline-4,7-dione
SMILESC#Cc1ccc([C@H]2C[C@H](c3noc(Cn4cnn5ncc(C)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(CNC(=O)c4cnnn4C)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(Cl)nc5ncn(C)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(N)nc5ncn(C)c(=O)c54)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4cnc5c(c4=O)C=CC(=O)C5)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4cnc5c(c4=O)CCC(=O)C5)n3)CO2)cc1.Cc1cccc([C@H]2C[C@H](c3noc(Cn4c(N)nc5ncccc5c4=O)n3)CO2)c1.Cc1cccc([C@H]2C[C@H](c3noc(Cn4c(N)nc5ncn(C)c5c4=O)n3)CO2)c1
InChIInChI=1S/C22H22N4O4.C22H20N4O4.C21H20N6O3.C21H18N6O3.C20H19ClN6O3.2C20H21N7O3.C18H20N6O3/c2*1-13-2-4-14(5-3-13)19-8-15(11-29-19)21-24-20(30-25-21)10-26-12-23-18-9-16(27)6-7-17(18)22(26)28;1-12-4-2-5-13(8-12)16-9-14(11-29-16)18-24-17(30-26-18)10-27-20(28)15-6-3-7-23-19(15)25-21(27)22;1-3-14-4-6-15(7-5-14)17-8-16(11-29-17)20-24-18(30-25-20)10-26-12-23-27-19(21(26)28)13(2)9-22-27;1-11-3-5-12(6-4-11)14-7-13(9-29-14)17-23-15(30-25-17)8-27-19(28)16-18(24-20(27)21)22-10-26(16)2;1-11-3-5-12(6-4-11)14-7-13(9-29-14)17-23-15(30-25-17)8-27-16-18(24-20(27)21)22-10-26(2)19(16)28;1-11-4-3-5-12(6-11)14-7-13(9-29-14)17-23-15(30-25-17)8-27-19(28)16-18(24-20(27)21)22-10-26(16)2;1-11-3-5-12(6-4-11)15-7-13(10-26-15)17-21-16(27-22-17)9-19-18(25)14-8-20-23-24(14)2/h2-5,12,15,19H,6-11H2,1H3;2-7,12,15,19H,8-11H2,1H3;2-8,14,16H,9-11H2,1H3,(H2,22,23,25);1,4-7,9,12,16-17H,8,10-11H2,2H3;3-6,10,13-14H,7-9H2,1-2H3;2*3-6,10,13-14H,7-9H2,1-2H3,(H2,21,24);3-6,8,13,15H,7,9-10H2,1-2H3,(H,19,25)/t2*15-,19+;14-,16+;16-,17+;3*13-,14+;13-,15+/m00000000/s1
InChIKeyADZPNOHJCLVXEI-SSOLADHZSA-N
MW3227.84 g/mol
LogP16.71
Rot. Bonds33
About 2-amino-7-methyl-1-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-amino-1-methyl-7-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2-amino-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;2-chloro-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-[[3-[(3R,5R)-5-(4-ethynylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;3-methyl-N-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxamide;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-6,8-dihydro-5H-quinazoline-4,7-dione;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8H-quinazoline-4,7-dione
2-amino-7-methyl-1-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-amino-1-methyl-7-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2-amino-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;2-chloro-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-[[3-[(3R,5R)-5-(4-ethynylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;3-methyl-N-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxamide;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-6,8-dihydro-5H-quinazoline-4,7-dione;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8H-quinazoline-4,7-dione (PubChem CID 157085110) has the molecular formula C164H161ClN46O26 and a molecular weight of 3227.84 g/mol. Its IUPAC name is 2-amino-7-methyl-1-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-amino-1-methyl-7-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2-amino-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;2-chloro-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-[[3-[(3R,5R)-5-(4-ethynylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;3-methyl-N-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxamide;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-6,8-dihydro-5H-quinazoline-4,7-dione;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8H-quinazoline-4,7-dione.
Molecular Properties
| Compound Name | 2-amino-7-methyl-1-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-amino-1-methyl-7-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2-amino-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;2-chloro-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-[[3-[(3R,5R)-5-(4-ethynylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;3-methyl-N-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxamide;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-6,8-dihydro-5H-quinazoline-4,7-dione;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8H-quinazoline-4,7-dione |
|---|---|
| PubChem CID | 157085110 |
| Molecular Formula | C164H161ClN46O26 |
| Molecular Weight | 3227.84 g/mol |
| Exact Mass | 3225.24 |
| IUPAC Name | 2-amino-7-methyl-1-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-amino-1-methyl-7-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2-amino-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;2-chloro-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-[[3-[(3R,5R)-5-(4-ethynylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;3-methyl-N-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxamide;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-6,8-dihydro-5H-quinazoline-4,7-dione;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8H-quinazoline-4,7-dione |
| SMILES | C#Cc1ccc([C@H]2C[C@H](c3noc(Cn4cnn5ncc(C)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(CNC(=O)c4cnnn4C)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(Cl)nc5ncn(C)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(N)nc5ncn(C)c(=O)c54)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4cnc5c(c4=O)C=CC(=O)C5)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4cnc5c(c4=O)CCC(=O)C5)n3)CO2)cc1.Cc1cccc([C@H]2C[C@H](c3noc(Cn4c(N)nc5ncccc5c4=O)n3)CO2)c1.Cc1cccc([C@H]2C[C@H](c3noc(Cn4c(N)nc5ncn(C)c5c4=O)n3)CO2)c1 |
| InChI | InChI=1S/C22H22N4O4.C22H20N4O4.C21H20N6O3.C21H18N6O3.C20H19ClN6O3.2C20H21N7O3.C18H20N6O3/c2*1-13-2-4-14(5-3-13)19-8-15(11-29-19)21-24-20(30-25-21)10-26-12-23-18-9-16(27)6-7-17(18)22(26)28;1-12-4-2-5-13(8-12)16-9-14(11-29-16)18-24-17(30-26-18)10-27-20(28)15-6-3-7-23-19(15)25-21(27)22;1-3-14-4-6-15(7-5-14)17-8-16(11-29-17)20-24-18(30-25-20)10-26-12-23-27-19(21(26)28)13(2)9-22-27;1-11-3-5-12(6-4-11)14-7-13(9-29-14)17-23-15(30-25-17)8-27-19(28)16-18(24-20(27)21)22-10-26(16)2;1-11-3-5-12(6-4-11)14-7-13(9-29-14)17-23-15(30-25-17)8-27-16-18(24-20(27)21)22-10-26(2)19(16)28;1-11-4-3-5-12(6-11)14-7-13(9-29-14)17-23-15(30-25-17)8-27-19(28)16-18(24-20(27)21)22-10-26(16)2;1-11-3-5-12(6-4-11)15-7-13(10-26-15)17-21-16(27-22-17)9-19-18(25)14-8-20-23-24(14)2/h2-5,12,15,19H,6-11H2,1H3;2-7,12,15,19H,8-11H2,1H3;2-8,14,16H,9-11H2,1H3,(H2,22,23,25);1,4-7,9,12,16-17H,8,10-11H2,2H3;3-6,10,13-14H,7-9H2,1-2H3;2*3-6,10,13-14H,7-9H2,1-2H3,(H2,21,24);3-6,8,13,15H,7,9-10H2,1-2H3,(H,19,25)/t2*15-,19+;14-,16+;16-,17+;3*13-,14+;13-,15+/m00000000/s1 |
| InChIKey | ADZPNOHJCLVXEI-SSOLADHZSA-N |
| XLogP | 16.71 |
| TPSA | 885.09 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 71 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 237 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3227.84 |
| LogP ≤ 5 | 16.71 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 71 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-amino-7-methyl-1-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-amino-1-methyl-7-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2-amino-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;2-chloro-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-[[3-[(3R,5R)-5-(4-ethynylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;3-methyl-N-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxamide;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-6,8-dihydro-5H-quinazoline-4,7-dione;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8H-quinazoline-4,7-dione?
The IUPAC name of 2-amino-7-methyl-1-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-amino-1-methyl-7-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2-amino-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;2-chloro-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-[[3-[(3R,5R)-5-(4-ethynylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;3-methyl-N-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxamide;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-6,8-dihydro-5H-quinazoline-4,7-dione;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8H-quinazoline-4,7-dione (CID 157085110) is 2-amino-7-methyl-1-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-amino-1-methyl-7-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2-amino-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;2-chloro-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-[[3-[(3R,5R)-5-(4-ethynylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;3-methyl-N-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxamide;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-6,8-dihydro-5H-quinazoline-4,7-dione;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8H-quinazoline-4,7-dione.
What is the SMILES notation for 2-amino-7-methyl-1-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-amino-1-methyl-7-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2-amino-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;2-chloro-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-[[3-[(3R,5R)-5-(4-ethynylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;3-methyl-N-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxamide;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-6,8-dihydro-5H-quinazoline-4,7-dione;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8H-quinazoline-4,7-dione?
The canonical SMILES for 2-amino-7-methyl-1-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-amino-1-methyl-7-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2-amino-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;2-chloro-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-[[3-[(3R,5R)-5-(4-ethynylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;3-methyl-N-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxamide;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-6,8-dihydro-5H-quinazoline-4,7-dione;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8H-quinazoline-4,7-dione is C#Cc1ccc([C@H]2C[C@H](c3noc(Cn4cnn5ncc(C)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(CNC(=O)c4cnnn4C)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(Cl)nc5ncn(C)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(N)nc5ncn(C)c(=O)c54)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4cnc5c(c4=O)C=CC(=O)C5)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4cnc5c(c4=O)CCC(=O)C5)n3)CO2)cc1.Cc1cccc([C@H]2C[C@H](c3noc(Cn4c(N)nc5ncccc5c4=O)n3)CO2)c1.Cc1cccc([C@H]2C[C@H](c3noc(Cn4c(N)nc5ncn(C)c5c4=O)n3)CO2)c1.
What is the InChIKey of 2-amino-7-methyl-1-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-amino-1-methyl-7-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2-amino-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;2-chloro-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-[[3-[(3R,5R)-5-(4-ethynylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;3-methyl-N-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxamide;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-6,8-dihydro-5H-quinazoline-4,7-dione;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8H-quinazoline-4,7-dione?
The InChIKey is ADZPNOHJCLVXEI-SSOLADHZSA-N. The full InChI is InChI=1S/C22H22N4O4.C22H20N4O4.C21H20N6O3.C21H18N6O3.C20H19ClN6O3.2C20H21N7O3.C18H20N6O3/c2*1-13-2-4-14(5-3-13)19-8-15(11-29-19)21-24-20(30-25-21)10-26-12-23-18-9-16(27)6-7-17(18)22(26)28;1-12-4-2-5-13(8-12)16-9-14(11-29-16)18-24-17(30-26-18)10-27-20(28)15-6-3-7-23-19(15)25-21(27)22;1-3-14-4-6-15(7-5-14)17-8-16(11-29-17)20-24-18(30-25-20)10-26-12-23-27-19(21(26)28)13(2)9-22-27;1-11-3-5-12(6-4-11)14-7-13(9-29-14)17-23-15(30-25-17)8-27-19(28)16-18(24-20(27)21)22-10-26(16)2;1-11-3-5-12(6-4-11)14-7-13(9-29-14)17-23-15(30-25-17)8-27-16-18(24-20(27)21)22-10-26(2)19(16)28;1-11-4-3-5-12(6-11)14-7-13(9-29-14)17-23-15(30-25-17)8-27-19(28)16-18(24-20(27)21)22-10-26(16)2;1-11-3-5-12(6-4-11)15-7-13(10-26-15)17-21-16(27-22-17)9-19-18(25)14-8-20-23-24(14)2/h2-5,12,15,19H,6-11H2,1H3;2-7,12,15,19H,8-11H2,1H3;2-8,14,16H,9-11H2,1H3,(H2,22,23,25);1,4-7,9,12,16-17H,8,10-11H2,2H3;3-6,10,13-14H,7-9H2,1-2H3;2*3-6,10,13-14H,7-9H2,1-2H3,(H2,21,24);3-6,8,13,15H,7,9-10H2,1-2H3,(H,19,25)/t2*15-,19+;14-,16+;16-,17+;3*13-,14+;13-,15+/m00000000/s1.
What are the key properties of 2-amino-7-methyl-1-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-amino-1-methyl-7-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2-amino-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;2-chloro-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-[[3-[(3R,5R)-5-(4-ethynylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;3-methyl-N-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxamide;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-6,8-dihydro-5H-quinazoline-4,7-dione;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8H-quinazoline-4,7-dione?
2-amino-7-methyl-1-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-amino-1-methyl-7-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2-amino-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;2-chloro-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-[[3-[(3R,5R)-5-(4-ethynylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;3-methyl-N-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxamide;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-6,8-dihydro-5H-quinazoline-4,7-dione;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8H-quinazoline-4,7-dione has a molecular weight of 3227.84 g/mol, XLogP of 16.71, 33 rotatable bonds, 4 hydrogen bond donors, and 71 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-methyl-1-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;8-amino-1-methyl-7-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;2-amino-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;2-chloro-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-[[3-[(3R,5R)-5-(4-ethynylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;3-methyl-N-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxamide;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-6,8-dihydro-5H-quinazoline-4,7-dione;3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8H-quinazoline-4,7-dione is sourced from PubChem (CID 157085110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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- PubChem CID 157085110 — identifiers, structure, computed properties (public domain)
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