Molecule ID: 71306370

IUPAC Name: [(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(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]methoxy]phosphoryl]oxy-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 an oligonucleotide comprising five deoxythymidylic acid residues linked 5'->3'. It contains a thymidine 5'-monophosphate residue, a dTMP 5'-end residue and a dTMP 3'-end 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]3OP(=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][O][P][C@H1][C][C@H1][Branch2][#Branch2][#Branch2][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][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][N][C][=Branch1][C][=O][N][=C][Ring2][Branch2][Ring1][O]

InChI: InChI=1S/C50H67N10O36P5/c1-21-11-56(46(67)51-41(21)62)36-6-26(61)31(88-36)16-84-98(75,76)94-28-8-38(58-13-23(3)43(64)53-48(58)69)90-33(28)18-86-100(79,80)96-30-10-40(60-15-25(5)45(66)55-50(60)71)92-35(30)20-87-101(81,82)95-29-9-39(59-14-24(4)44(65)54-49(59)70)91-34(29)19-85-99(77,78)93-27-7-37(89-32(27)17-83-97(72,73)74)57-12-22(2)42(63)52-47(57)68/h11-15,26-40,61H,6-10,16-20H2,1-5H3,(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,51,62,67)(H,52,63,68)(H,53,64,69)(H,54,65,70)(H,55,66,71)(H2,72,73,74)/t26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+/m0/s1

Molecular Properties:
- Polar Surface Area: 603.0 Ų
- LogP: -9.0