Molecule ID: 86583371

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

Description: The molecule is an RNA fragment comprised of three cytidine, three guanosine and two uridine residues connected by 3'->5' phosphodiester linkages in the sequence C-G-U-U-C-G-C-G. It has a role as an epitope.

SMILES: N=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)nc(=N)[nH]c54)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(O)nc4=O)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(O)nc4=O)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=N)nc4O)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)nc(=N)[nH]c54)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=N)nc4O)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)nc(=N)[nH]c54)[C@H](O)[C@@H]3O)[C@H]2O)c(O)n1

SELFIES: [N][=C][C][=C][N][Branch3][Ring1][Ring1][=Branch2][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch3][Ring1][C][Branch2][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@H1][Branch1][C][O][C@@H1][Ring1][P][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][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@H1][Branch1][C][O][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@H1][Branch1][C][O][C@@H1][Ring1][P][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@H1][Branch1][C][O][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@H1][Branch1][C][O][C@@H1][Ring1][P][O][C@H1][Ring2][O][=N][O][C][Branch1][C][O][=N][Ring2][N][Branch1]

InChI: InChI=1S/C75H95N28O56P7/c76-30-1-6-96(71(119)85-30)61-40(109)47(22(11-104)145-61)153-161(126,127)139-17-28-52(45(114)66(151-28)102-20-83-36-55(102)91-69(80)94-58(36)117)158-166(136,137)143-16-27-51(44(113)65(150-27)100-10-5-34(106)89-75(100)123)157-163(130,131)141-15-26-50(43(112)64(149-26)99-9-4-33(105)88-74(99)122)156-162(128,129)140-14-25-49(42(111)63(148-25)98-8-3-32(78)87-73(98)121)155-164(132,133)144-18-29-53(46(115)67(152-29)103-21-84-37-56(103)92-70(81)95-59(37)118)159-165(134,135)142-13-24-48(41(110)62(147-24)97-7-2-31(77)86-72(97)120)154-160(124,125)138-12-23-38(107)39(108)60(146-23)101-19-82-35-54(101)90-68(79)93-57(35)116/h1-10,19-29,38-53,60-67,104,107-115H,11-18H2,(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H2,76,85,119)(H2,77,86,120)(H2,78,87,121)(H,88,105,122)(H,89,106,123)(H3,79,90,93,116)(H3,80,91,94,117)(H3,81,92,95,118)/t22-,23-,24-,25-,26-,27-,28-,29-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,60-,61-,62-,63-,64-,65-,66-,67-/m1/s1

Molecular Properties:
- Polar Surface Area: 1200.0 Ų
- LogP: -25.8