Molecule ID: 136227917

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

Description: The molecule is a single-stranded DNA oligonucleotide comprising 2'-deoxyadenosine and 2'-deoxyguanosine connected by a 3'->5 linkage and with a phosphoric group at the 5'-terminus.

SMILES: N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O)O3)c2[nH]1

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

InChI: InChI=1S/C20H26N10O12P2/c21-16-14-17(24-5-23-16)29(6-25-14)13-2-9(11(41-13)4-38-43(33,34)35)42-44(36,37)39-3-10-8(31)1-12(40-10)30-7-26-15-18(30)27-20(22)28-19(15)32/h5-13,31H,1-4H2,(H,36,37)(H2,21,23,24)(H2,33,34,35)(H3,22,27,28,32)/t8-,9-,10+,11+,12+,13+/m0/s1

Molecular Properties:
- Polar Surface Area: 316.0 Ų
- LogP: -5.0