Molecule ID: 71768096

IUPAC Name: [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-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 two thymidine residues and one deoxycytidine residue, 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(O)nc4=O)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][#Branch2][C@H1][C][C@H1][Branch2][=Branch1][Ring1][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][=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][Ring1][C][=Branch1][C][=O][N][=C][Ring2][Branch1][#Branch2][O]

InChI: InChI=1S/C29H40N7O21P3/c1-13-8-35(28(41)32-25(13)38)23-6-16(19(54-23)11-50-58(43,44)45)56-60(48,49)52-12-20-17(7-24(55-20)36-9-14(2)26(39)33-29(36)42)57-59(46,47)51-10-18-15(37)5-22(53-18)34-4-3-21(30)31-27(34)40/h3-4,8-9,15-20,22-24,37H,5-7,10-12H2,1-2H3,(H,46,47)(H,48,49)(H2,30,31,40)(H,32,38,41)(H,33,39,42)(H2,43,44,45)/t15-,16-,17-,18+,19+,20+,22+,23+,24+/m0/s1

Molecular Properties:
- Polar Surface Area: 384.0 Ų
- LogP: -6.5