C135H192F4N22O37P6 — CID 159465198
2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid;[4-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxy-1,1-difluorobutyl]phosphonic acid;[4-[[2-amino-4-(diethylcarbamoyl)-3,3-dimethyl-5H-1,4-benzodiazepin-8-yl]oxy]-1,1-difluorobutyl]phosphonic acid;[4-(2-amino-4-ethoxycarbonyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]phosphonic acid;[5-[4-(2-amino-4-ethoxycarbonyl-5-methyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]-5-oxopentyl]phosphonic acid;3-[2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]-2-methylpropanoyl]oxypropylphosphonic acid (PubChem CID 159465198) has the molecular formula C135H192F4N22O37P6 and a molecular weight of 2976.97 g/mol. Its IUPAC name is 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid;[4-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxy-1,1-difluorobutyl]phosphonic acid;[4-[[2-amino-4-(diethylcarbamoyl)-3,3-dimethyl-5H-1,4-benzodiazepin-8-yl]oxy]-1,1-difluorobutyl]phosphonic acid;[4-(2-amino-4-ethoxycarbonyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]phosphonic acid;[5-[4-(2-amino-4-ethoxycarbonyl-5-methyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]-5-oxopentyl]phosphonic acid;3-[2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]-2-methylpropanoyl]oxypropylphosphonic acid.
| Compound Name | 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid;[4-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxy-1,1-difluorobutyl]phosphonic acid;[4-[[2-amino-4-(diethylcarbamoyl)-3,3-dimethyl-5H-1,4-benzodiazepin-8-yl]oxy]-1,1-difluorobutyl]phosphonic acid;[4-(2-amino-4-ethoxycarbonyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]phosphonic acid;[5-[4-(2-amino-4-ethoxycarbonyl-5-methyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]-5-oxopentyl]phosphonic acid;3-[2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]-2-methylpropanoyl]oxypropylphosphonic acid |
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| PubChem CID | 159465198 |
| Molecular Formula | C135H192F4N22O37P6 |
| Molecular Weight | 2976.97 g/mol |
| Exact Mass | 2975.22 |
| IUPAC Name | 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid;[4-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxy-1,1-difluorobutyl]phosphonic acid;[4-[[2-amino-4-(diethylcarbamoyl)-3,3-dimethyl-5H-1,4-benzodiazepin-8-yl]oxy]-1,1-difluorobutyl]phosphonic acid;[4-(2-amino-4-ethoxycarbonyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]phosphonic acid;[5-[4-(2-amino-4-ethoxycarbonyl-5-methyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]-5-oxopentyl]phosphonic acid;3-[2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]-2-methylpropanoyl]oxypropylphosphonic acid |
| SMILES | CCCC(CO)Nc1nc(N)nc(C)c1Cc1ccc(C(C)(C)C(=O)OCCCP(=O)(O)O)cc1OC.CCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCC(F)(F)P(=O)(O)O)cc1OC.CCCCOc1nc(N)nc(C)c1Cc1ccc(CC(=O)NCCOCCOCCP(=O)(O)O)cc1OC.CCN(CC)C(=O)N1Cc2ccc(OCCCC(F)(F)P(=O)(O)O)cc2N=C(N)C1(C)C.CCOC(=O)N1CC(N)=Nc2cc(-c3ccc(C(=O)CCCCP(=O)(O)O)cc3)ccc2C1C.CCOC(=O)N1CC(N)=Nc2cc(-c3ccc(P(=O)(O)O)cc3)ccc2C1 |
| InChI | InChI=1S/C25H39N4O8P.C25H39N4O7P.C24H30N3O6P.C23H33F2N4O6P.C20H31F2N4O5P.C18H20N3O5P/c1-4-5-9-37-24-21(18(2)28-25(26)29-24)17-20-7-6-19(15-22(20)34-3)16-23(30)27-8-10-35-11-12-36-13-14-38(31,32)33;1-6-8-19(15-30)28-22-20(16(2)27-24(26)29-22)13-17-9-10-18(14-21(17)35-5)25(3,4)23(31)36-11-7-12-37(32,33)34;1-3-33-24(29)27-15-23(25)26-21-14-19(11-12-20(21)16(27)2)17-7-9-18(10-8-17)22(28)6-4-5-13-34(30,31)32;1-4-5-10-27-21-18(15(2)28-22(26)29-21)14-17-8-7-16(12-19(17)34-3)13-20(30)35-11-6-9-23(24,25)36(31,32)33;1-5-25(6-2)18(27)26-13-14-8-9-15(12-16(14)24-17(23)19(26,3)4)31-11-7-10-20(21,22)32(28,29)30;1-2-26-18(22)21-10-14-4-3-13(9-16(14)20-17(19)11-21)12-5-7-15(8-6-12)27(23,24)25/h6-7,15H,4-5,8-14,16-17H2,1-3H3,(H,27,30)(H2,26,28,29)(H2,31,32,33);9-10,14,19,30H,6-8,11-13,15H2,1-5H3,(H2,32,33,34)(H3,26,27,28,29);7-12,14,16H,3-6,13,15H2,1-2H3,(H2,25,26)(H2,30,31,32);7-8,12H,4-6,9-11,13-14H2,1-3H3,(H2,31,32,33)(H3,26,27,28,29);8-9,12H,5-7,10-11,13H2,1-4H3,(H2,23,24)(H2,28,29,30);3-9H,2,10-11H2,1H3,(H2,19,20)(H2,23,24,25) |
| InChIKey | LVBZSMKJNPLXDE-UHFFFAOYSA-N |
| XLogP | 18.94 |
| TPSA | 906.02 Ų |
| H-Bond Donors | 22 |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 65 |
| Heavy Atoms | 204 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2976.97 |
| LogP ≤ 5 | 18.94 |
| H-Bond Donors ≤ 5 | 22 |
| H-Bond Acceptors ≤ 10 | 42 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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