Molecule ID: 11967651

IUPAC Name: [(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate

Description: The molecule is an oligonucleotide comprised of four thymidine residues connected via 3'->5' phosphodiester linkages. It has a role as an epitope. It contains a thymidine 5'-monophosphate residue.

SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(O)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(O)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(O)nc4=O)C[C@@H]3O)[C@@H](CO)O2)c(=O)nc1O

SELFIES: [C][C][=C][N][Branch2][=Branch2][#Branch1][C@H1][C][C@H1][Branch2][Branch2][Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O][C@@H1][Branch1][Ring1][C][O][O][Ring2][=Branch1][Ring2][C][=Branch1][C][=O][N][=C][Ring2][=Branch1][O][O]

InChI: InChI=1S/C40H53N8O26P3/c1-17-9-45(37(55)41-33(17)51)29-5-21(50)26(69-29)14-65-75(59,60)73-23-7-31(47-11-19(3)35(53)43-39(47)57)71-28(23)16-67-77(63,64)74-24-8-32(48-12-20(4)36(54)44-40(48)58)70-27(24)15-66-76(61,62)72-22-6-30(68-25(22)13-49)46-10-18(2)34(52)42-38(46)56/h9-12,21-32,49-50H,5-8,13-16H2,1-4H3,(H,59,60)(H,61,62)(H,63,64)(H,41,51,55)(H,42,52,56)(H,43,53,57)(H,44,54,58)/t21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+/m0/s1

Molecular Properties:
- Polar Surface Area: 442.0 Ų
- LogP: -6.3