Molecule ID: 86583370

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

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

SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(=N)nc4O)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(=N)nc4O)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(O)nc(=N)[nH]c54)O[C@@H]3CO)[C@@H](OP(=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](n4ccc(O)nc4=O)[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][Branch1][C@@H1][O][C@H1][Branch2][O][#Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][O][C@@H1][Ring1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][O][C@@H1][Ring1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C@@H1][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C@@H1][Branch1][C][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][O][C@@H1][Ring1][P][C][O][C@@H1][Branch2][Branch2][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@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][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][Ring2]

InChI: InChI=1S/C75H96N29O54P7/c76-31-1-6-97(71(118)88-31)62-42(110)49(155-162(129,130)140-15-27-51(44(112)64(148-27)99-8-3-33(78)90-73(99)120)157-164(133,134)142-17-29-53(46(114)66(150-29)101-10-5-35(106)92-75(101)122)153-159(123,124)137-12-24-39(107)40(108)61(145-24)103-21-86-37-57(103)93-69(81)95-59(37)116)25(146-62)13-139-161(127,128)154-50-26(147-63(43(50)111)98-7-2-32(77)89-72(98)119)14-141-163(131,132)156-52-28(149-65(45(52)113)100-9-4-34(79)91-74(100)121)16-143-165(135,136)158-54-30(151-67(47(54)115)102-20-85-36-55(80)83-19-84-56(36)102)18-138-160(125,126)152-48-23(11-105)144-68(41(48)109)104-22-87-38-58(104)94-70(82)96-60(38)117/h1-10,19-30,39-54,61-68,105,107-115H,11-18H2,(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H2,76,88,118)(H2,77,89,119)(H2,78,90,120)(H2,79,91,121)(H2,80,83,84)(H,92,106,122)(H3,81,93,95,116)(H3,82,94,96,117)/t23-,24-,25-,26-,27-,28-,29-,30-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1

Molecular Properties:
- Polar Surface Area: 1190.0 Ų
- LogP: -25.3