Molecule ID: 71306351

IUPAC Name: [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate

Description: The molecule is a polynucleotide comprised of 2'-deoxycytidine units connected via 3'->5' phosphodiester linkages. It contains a 2'-deoxycytidine 5'-monophosphate residue, a dCMP 3'-end residue and a dCMP 5'-end residue.

SMILES: N=c1ccn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=N)nc4O)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)n1

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

InChI: InChI=1S/C27H38N9O19P3/c28-19-1-4-34(25(38)31-19)22-7-13(37)16(51-22)10-49-57(44,45)55-15-9-24(36-6-3-21(30)33-27(36)40)53-18(15)12-50-58(46,47)54-14-8-23(35-5-2-20(29)32-26(35)39)52-17(14)11-48-56(41,42)43/h1-6,13-18,22-24,37H,7-12H2,(H,44,45)(H,46,47)(H2,28,31,38)(H2,29,32,39)(H2,30,33,40)(H2,41,42,43)/t13-,14-,15-,16+,17+,18+,22+,23+,24+/m0/s1

Molecular Properties:
- Polar Surface Area: 402.0 Ų
- LogP: -7.9