Molecule ID: 136273292

IUPAC Name: [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

Description: The molecule is a single-stranded DNA oligonucleotide comprised of one thymidine, one deoxyguanidine and two deoxycytidine residues connected by 3'->5' phosphodiester linkages in the sequence CTGC.

SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)nc(=N)[nH]c54)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[C@H]3C[C@H](n4ccc(=N)nc4O)O[C@@H]3CO)O2)c(=O)nc1O

SELFIES: [C][C][=C][N][Branch2][=Branch2][#Branch1][C@H1][C][C@H1][Branch2][=Branch1][Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C][C@@H1][Ring1][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][C@@H1][Branch2][Ring2][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][O][C@@H1][Ring1][=N][C][O][O][Ring2][=Branch1][Ring2][C][=Branch1][C][=O][N][=C][Ring2][=Branch1][O][O]

InChI: InChI=1S/C38H50N13O23P3/c1-16-10-50(38(58)47-33(16)54)29-8-19(23(70-29)13-66-76(61,62)72-18-7-28(68-21(18)11-52)49-5-3-26(40)44-37(49)57)73-77(63,64)67-14-24-20(9-30(71-24)51-15-42-31-32(51)45-35(41)46-34(31)55)74-75(59,60)65-12-22-17(53)6-27(69-22)48-4-2-25(39)43-36(48)56/h2-5,10,15,17-24,27-30,52-53H,6-9,11-14H2,1H3,(H,59,60)(H,61,62)(H,63,64)(H2,39,43,56)(H2,40,44,57)(H,47,54,58)(H3,41,45,46,55)/t17-,18-,19-,20-,21+,22+,23+,24+,27+,28+,29+,30+/m0/s1

Molecular Properties:
- Polar Surface Area: 497.0 Ų
- LogP: -8.5