Molecule ID: 136273285

IUPAC Name: [(2R,3S,5R)-5-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

Description: The molecule is a double-stranded DNA polynucleotide consisting of two complementary strands consisting of repeating units of brominated guanosine and deoxycytidine residues, all residues in each strand being connected by 3'->5' phosphodiester linkages. The sites of bromination are at C-8 of guanine and C-5 of cytosine, although not all these sites are brominated, with bromination at the guanine C-8 predominating. It contains a brominated poly[d(GC)].

SMILES: N=c1nc(O)c2nc(Br)n([C@H]3C[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cc(Br)c(=N)nc5O)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2[nH]1.N=c1nc(O)c2nc(Br)n([C@H]3C[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cc(Br)c(=N)nc5O)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2[nH]1

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

InChI: InChI=1S/2C19H24Br2N8O13P2/c2*20-6-3-28(19(32)25-14(6)22)11-1-7(30)9(40-11)4-39-44(36,37)42-8-2-12(41-10(8)5-38-43(33,34)35)29-15-13(24-17(29)21)16(31)27-18(23)26-15/h2*3,7-12,30H,1-2,4-5H2,(H,36,37)(H2,22,25,32)(H2,33,34,35)(H3,23,26,27,31)/t2*7-,8-,9+,10+,11+,12+/m00/s1

Molecular Properties:
- Polar Surface Area: 610.0 Ų
- LogP: nan