Molecule ID: 444796

IUPAC Name: [(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]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 composed of three deoxythymidylic acid residues connected by 3'->5' phosphodiester linkages and terminated by a 5'-phosphate. It contains a dTMP 3'-end residue, a dTMP 5'-end residue and 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]3O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O

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

InChI: InChI=1S/C30H41N6O22P3/c1-13-7-34(28(41)31-25(13)38)22-4-16(37)19(54-22)10-52-60(47,48)58-18-6-24(36-9-15(3)27(40)33-30(36)43)56-21(18)12-53-61(49,50)57-17-5-23(55-20(17)11-51-59(44,45)46)35-8-14(2)26(39)32-29(35)42/h7-9,16-24,37H,4-6,10-12H2,1-3H3,(H,47,48)(H,49,50)(H,31,38,41)(H,32,39,42)(H,33,40,43)(H2,44,45,46)/t16-,17-,18-,19+,20+,21+,22+,23+,24+/m0/s1

Molecular Properties:
- Polar Surface Area: 374.0 Ų
- LogP: -5.8