Molecule ID: 71768087

IUPAC Name: [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-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 polynucleotide consisting of a repeating sequence of one thymidine residue and two deoxycytidine residues, with all residues connected by 3'->5' phosphodiester linkages.

SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=N)nc4O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=N)nc4O)C[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O

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

InChI: InChI=1S/C28H39N8O20P3/c1-13-9-36(28(41)33-25(13)38)24-8-16(18(54-24)11-49-57(42,43)44)56-59(47,48)51-12-19-15(7-23(53-19)35-5-3-21(30)32-27(35)40)55-58(45,46)50-10-17-14(37)6-22(52-17)34-4-2-20(29)31-26(34)39/h2-5,9,14-19,22-24,37H,6-8,10-12H2,1H3,(H,45,46)(H,47,48)(H2,29,31,39)(H2,30,32,40)(H,33,38,41)(H2,42,43,44)/t14-,15-,16-,17+,18+,19+,22+,23+,24+/m0/s1

Molecular Properties:
- Polar Surface Area: 393.0 Ų
- LogP: -7.2