C159H178N21O36P7S7 — CID 157103513
1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[(1R)-1-dimethoxyphosphorylethyl]sulfonylphenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone (PubChem CID 157103513) has the molecular formula C159H178N21O36P7S7 and a molecular weight of 3400.57 g/mol. Its IUPAC name is 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[(1R)-1-dimethoxyphosphorylethyl]sulfonylphenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone.
| Compound Name | 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[(1R)-1-dimethoxyphosphorylethyl]sulfonylphenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone |
|---|---|
| PubChem CID | 157103513 |
| Molecular Formula | C159H178N21O36P7S7 |
| Molecular Weight | 3400.57 g/mol |
| Exact Mass | 3397.90 |
| IUPAC Name | 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[(1R)-1-dimethoxyphosphorylethyl]sulfonylphenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone |
| SMILES | CCO[P@@](C)(=O)CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.CCO[P@](C)(=O)CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.CC[P@@](=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1)OC.CC[P@](=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1)OC.COP(=O)(OC)[C@@H](C)S(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.CO[P@@](C)(=O)CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.CO[P@](C)(=O)CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1 |
| InChI | InChI=1S/C23H26N3O6PS.4C23H26N3O5PS.2C22H24N3O5PS/c1-15-5-9-18(10-6-15)20-14-25-23(24)22(26-20)21(27)13-17-7-11-19(12-8-17)34(29,30)16(2)33(28,31-3)32-4;2*1-4-31-32(3,28)15-33(29,30)19-11-7-17(8-12-19)13-21(27)22-23(24)25-14-20(26-22)18-9-5-16(2)6-10-18;2*1-4-32(28,31-3)15-33(29,30)19-11-7-17(8-12-19)13-21(27)22-23(24)25-14-20(26-22)18-9-5-16(2)6-10-18;2*1-15-4-8-17(9-5-15)19-13-24-22(23)21(25-19)20(26)12-16-6-10-18(11-7-16)32(28,29)14-31(3,27)30-2/h5-12,14,16H,13H2,1-4H3,(H2,24,25);4*5-12,14H,4,13,15H2,1-3H3,(H2,24,25);2*4-11,13H,12,14H2,1-3H3,(H2,23,24)/t16-;4*32-;2*31-/m1101010/s1 |
| InChIKey | AGAODIDMXDLLOF-STUKKCCNSA-N |
| XLogP | 28.10 |
| TPSA | 914.40 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 57 |
| Rotatable Bonds | 61 |
| Heavy Atoms | 230 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3400.57 |
| LogP ≤ 5 | 28.10 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 57 |
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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