Molecule ID: 136273288

IUPAC Name: [(2R,3S,5R)-5-(6-amino-1,4-dihydropurin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;[(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 double-stranded DNA polynucleotide comprising in one strand a repeating sequence of two thymidine residues and and one deoxycytidine residue, with in a complementary strand a repeating sequence of one deoxyguanosine residue and two deoxyadenosine residues, all residues in each strand being connected by 3'->5' phosphodiester linkages. It contains a poly[d(TTC)] and a poly[d(GAA)].

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.N=c1nc(O)c2ncn([C@H]3C[C@H](OP(=O)(O)OC[C@H]4O[C@@H](N5C=NC6=C(N)N=CNC65)C[C@@H]4OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2[nH]1

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].[N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch2][#Branch1][#C][C@H1][C][C@H1][Branch2][=Branch1][Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][C][Ring1][#Branch1][Ring1][#Branch2][C][C@@H1][Ring1][#C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][C@@H1][Ring1][#C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring2][Branch1][=Branch1][C][=Ring2][Branch1][O][NH1][Ring2][Branch1][S]

InChI: InChI=1S/C30H40N15O17P3.C29H40N7O21P3/c31-24-21-26(36-7-34-24)43(9-38-21)18-1-12(46)15(58-18)4-56-64(51,52)62-14-2-19(44-10-39-22-25(32)35-8-37-27(22)44)60-17(14)6-57-65(53,54)61-13-3-20(59-16(13)5-55-63(48,49)50)45-11-40-23-28(45)41-30(33)42-29(23)47;1-13-8-35(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/h7-20,27,46H,1-6,32H2,(H,35,37)(H,51,52)(H,53,54)(H2,31,34,36)(H2,48,49,50)(H3,33,41,42,47);3-4,8-9,15-20,22-24,37H,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)/t12-,13-,14-,15+,16+,17+,18+,19+,20+,27?;15-,16-,17-,18+,19+,20+,22+,23+,24+/m00/s1

Molecular Properties:
- Polar Surface Area: 831.0 Ų
- LogP: nan