Molecule ID: 71627169

IUPAC Name: [(2R,4S,5R,10S,11R,13R,18R,19S)-8,18-dihydroxy-4-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-18,24-dimethyl-8,15,17,22-tetraoxo-7,9,12,26-tetraoxa-1,14,16,21-tetraza-8lambda5-phosphapentacyclo[18.2.2.12,5.110,13.014,19]hexacosa-20,23-dien-11-yl]methyl [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate

Description: The molecule is a single-stranded DNA oligonucleotide containing four consecutive thymidyl residues, T1, T2, T3 and T4, arranged in the direction from the 5'-terminus to the 3'-terminus, with a (6-4) lesion at the central T2 and T3 residues. It has a role as an epitope.

SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H]4C[C@@H]3OP(=O)(O)OC[C@H]3O[C@H](C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n5cc(C)c(O)nc5=O)C[C@@H]3O)n3cc(C)c(nc3=O)[C@@H]3N4C(=O)N=C(O)[C@]3(C)O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O

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

InChI: InChI=1S/C40H54N8O29P4/c1-16-9-45-28-7-21(76-79(61,62)68-12-23-19(49)5-27(71-23)46-10-17(2)33(50)42-37(46)54)25(73-28)14-69-81(65,66)77-22-8-30(48-32(31(16)41-36(45)53)40(4,57)35(52)44-39(48)56)74-26(22)15-70-80(63,64)75-20-6-29(72-24(20)13-67-78(58,59)60)47-11-18(3)34(51)43-38(47)55/h9-11,19-30,32,49,57H,5-8,12-15H2,1-4H3,(H,61,62)(H,63,64)(H,65,66)(H,42,50,54)(H,43,51,55)(H,44,52,56)(H2,58,59,60)/t19-,20-,21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,32-,40+/m0/s1

Molecular Properties:
- Polar Surface Area: 492.0 Ų
- LogP: -7.9