Molecule ID: 71768104

IUPAC Name: [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-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 unit of thymidine and 5-methyldeoxycytidine 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](n4cc(C)c(=N)nc4O)C[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O

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

InChI: InChI=1S/C20H29N5O14P2/c1-9-5-24(19(28)22-17(9)21)15-3-11(26)13(37-15)7-36-41(33,34)39-12-4-16(38-14(12)8-35-40(30,31)32)25-6-10(2)18(27)23-20(25)29/h5-6,11-16,26H,3-4,7-8H2,1-2H3,(H,33,34)(H2,21,22,28)(H,23,27,29)(H2,30,31,32)/t11-,12-,13+,14+,15+,16+/m0/s1

Molecular Properties:
- Polar Surface Area: 269.0 Ų
- LogP: -4.5