Molecule ID: 136273294

IUPAC Name: [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

Description: The molecule is a single-stranded DNA oligonucleotide comprised of one deoxycytidine, one deoxyadenosine and two deoxyguanosine residues connected by 3'->5' phosphodiester linkages in the sequence GCAG.

SMILES: N=c1ccn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)nc(=N)[nH]c54)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(O)nc(=N)[nH]c54)O[C@@H]3CO)O2)c(O)n1

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

InChI: InChI=1S/C39H49N18O21P3/c40-23-1-2-54(39(62)49-23)25-5-17(21(74-25)9-70-80(65,66)76-16-4-27(72-19(16)7-58)57-14-48-30-34(57)51-38(43)53-36(30)61)77-81(67,68)71-10-22-18(6-26(75-22)55-12-46-28-31(41)44-11-45-32(28)55)78-79(63,64)69-8-20-15(59)3-24(73-20)56-13-47-29-33(56)50-37(42)52-35(29)60/h1-2,11-22,24-27,58-59H,3-10H2,(H,63,64)(H,65,66)(H,67,68)(H2,40,49,62)(H2,41,44,45)(H3,42,50,52,60)(H3,43,51,53,61)/t15-,16-,17-,18-,19+,20+,21+,22+,24+,25+,26+,27+/m0/s1

Molecular Properties:
- Polar Surface Area: 544.0 Ų
- LogP: -8.6