Molecule ID: 136273287

IUPAC Name: [(2R,3S,5R)-5-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-2-(dihydroxyphosphanyloxymethyl)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 single-stranded DNA polynucleotide consisting of a repeating unit of brominated deoxyguanosine and deoxycytidine residues, with all residues 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.

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)O3)c2[nH]1

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

InChI: InChI=1S/C19H24Br2N8O12P2/c20-6-3-28(19(32)25-14(6)22)11-1-7(30)9(39-11)5-38-43(35,36)41-8-2-12(40-10(8)4-37-42(33)34)29-15-13(24-17(29)21)16(31)27-18(23)26-15/h3,7-12,30,33-34H,1-2,4-5H2,(H,35,36)(H2,22,25,32)(H3,23,26,27,31)/t7-,8-,9+,10+,11+,12+/m0/s1

Molecular Properties:
- Polar Surface Area: 288.0 Ų
- LogP: -3.2