C155H144F3N11O31S — CID 163760415
benzaldehyde;[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl] trifluoromethanesulfonate;2-[9-[(2R,3R,4R,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate;3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one (PubChem CID 163760415) has the molecular formula C155H144F3N11O31S and a molecular weight of 2745.96 g/mol. Its IUPAC name is benzaldehyde;[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl] trifluoromethanesulfonate;2-[9-[(2R,3R,4R,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate;3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one.
| Compound Name | benzaldehyde;[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl] trifluoromethanesulfonate;2-[9-[(2R,3R,4R,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate;3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one |
|---|---|
| PubChem CID | 163760415 |
| Molecular Formula | C155H144F3N11O31S |
| Molecular Weight | 2745.96 g/mol |
| Exact Mass | 2743.97 |
| IUPAC Name | benzaldehyde;[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl] trifluoromethanesulfonate;2-[9-[(2R,3R,4R,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate;3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one |
| SMILES | COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)n(CCO)cnc43)[C@H](OC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@@H]2OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)n(CCOC(=O)c5ccccc5)cnc43)[C@H](OC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c3N=CCC4=O)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.O=Cc1ccccc1 |
| InChI | InChI=1S/C61H56N4O11.C55H51F3N4O12S.C32H31N3O7.C7H6O/c1-69-48-28-20-44(21-29-48)60(42-16-10-6-11-17-42,45-22-30-49(70-2)31-23-45)74-38-52-54(66)55(58(75-52)65-40-62-53-56(65)63-39-64(57(53)67)36-37-73-59(68)41-14-8-5-9-15-41)76-61(43-18-12-7-13-19-43,46-24-32-50(71-3)33-25-46)47-26-34-51(72-4)35-27-47;1-67-42-23-15-38(16-24-42)53(36-11-7-5-8-12-36,39-17-25-43(68-2)26-18-39)71-33-46-48(74-75(65,66)55(56,57)58)49(52(72-46)62-35-59-47-50(62)60-34-61(31-32-63)51(47)64)73-54(37-13-9-6-10-14-37,40-19-27-44(69-3)28-20-40)41-21-29-45(70-4)30-22-41;1-39-23-12-8-21(9-13-23)32(20-6-4-3-5-7-20,22-10-14-24(40-2)15-11-22)41-18-26-28(37)29(38)31(42-26)35-19-34-27-25(36)16-17-33-30(27)35;8-6-7-4-2-1-3-5-7/h5-35,39-40,52,54-55,58,66H,36-38H2,1-4H3;5-30,34-35,46,48-49,52,63H,31-33H2,1-4H3;3-15,17,19,26,28-29,31,37-38H,16,18H2,1-2H3;1-6H/t52-,54-,55-,58-;46-,48-,49-,52-;26-,28-,29-,31-;/m111./s1 |
| InChIKey | LXSHMOJJBMBCQN-GXBVOFQPSA-N |
| XLogP | 22.58 |
| TPSA | 486.47 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 50 |
| Heavy Atoms | 201 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2745.96 |
| LogP ≤ 5 | 22.58 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 42 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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