C81H143ArN10O27SSi6- — CID 158133849
argon;[1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl] sulfite;1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[(1S)-1-(2-nitrophenyl)ethyl]amino]pyrimidin-2-one;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;methane (PubChem CID 158133849) has the molecular formula C81H143ArN10O27SSi6- and a molecular weight of 1929.61 g/mol. Its IUPAC name is argon;[1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl] sulfite;1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[(1S)-1-(2-nitrophenyl)ethyl]amino]pyrimidin-2-one;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;methane.
| Compound Name | argon;[1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl] sulfite;1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[(1S)-1-(2-nitrophenyl)ethyl]amino]pyrimidin-2-one;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;methane |
|---|---|
| PubChem CID | 158133849 |
| Molecular Formula | C81H143ArN10O27SSi6- |
| Molecular Weight | 1929.61 g/mol |
| Exact Mass | 1927.81 |
| IUPAC Name | argon;[1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl] sulfite;1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[(1S)-1-(2-nitrophenyl)ethyl]amino]pyrimidin-2-one;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;methane |
| SMILES | C.CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2ccc(OS(=O)[O-])nc2=O)C(O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.C[C@H](Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)C2O)c(=O)n1)c1ccccc1[N+](=O)[O-].O=c1ccn([C@@H]2O[C@H](CO)[C@H](O)C2O)c(=O)[nH]1.[Ar] |
| InChI | InChI=1S/C27H54N2O8SSi3.C27H54N2O6Si3.C17H20N4O7.C9H12N2O6.CH4.Ar/c1-25(2,3)39(10,11)33-18-19-21(36-40(12,13)26(4,5)6)22(37-41(14,15)27(7,8)9)23(34-19)29-17-16-20(28-24(29)30)35-38(31)32;1-25(2,3)36(10,11)32-18-19-21(34-37(12,13)26(4,5)6)22(35-38(14,15)27(7,8)9)23(33-19)29-17-16-20(30)28-24(29)31;1-9(10-4-2-3-5-11(10)21(26)27)18-13-6-7-20(17(25)19-13)16-15(24)14(23)12(8-22)28-16;12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;;/h16-17,19,21-23H,18H2,1-15H3,(H,31,32);16-17,19,21-23H,18H2,1-15H3,(H,28,30,31);2-7,9,12,14-16,22-24H,8H2,1H3,(H,18,19,25);1-2,4,6-8,12,14-15H,3H2,(H,10,13,16);1H4;/p-1/t2*19-,21+,22?,23-;9-,12+,14-,15?,16+;4-,6+,7?,8-;;/m1101../s1 |
| InChIKey | SSOHUNWVFDKUDV-BCWMVAGMSA-M |
| XLogP | 10.07 |
| TPSA | 497.71 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 126 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1929.61 |
| LogP ≤ 5 | 10.07 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 34 |
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'} |
|---|