Molecule ID: 135886641

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

Description: The molecule is an RNA fragment comprised of two guanosine, two adenosine and three cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-A-G-A-C-C-C.

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]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](O)[C@H]2O)c(O)n1

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

InChI: InChI=1S/C67H85N29O45P6/c68-27-1-4-90(65(108)83-27)56-35(99)34(98)21(130-56)8-123-142(111,112)137-43-22(131-57(37(43)101)91-5-2-28(69)84-66(91)109)9-125-144(115,116)138-44-23(132-58(38(44)102)92-6-3-29(70)85-67(92)110)10-126-145(117,118)139-46-25(134-60(40(46)104)94-17-80-31-49(72)76-15-78-51(31)94)12-127-147(121,122)141-47-26(135-62(41(47)105)96-19-82-33-53(96)87-64(74)89-55(33)107)13-128-146(119,120)140-45-24(133-59(39(45)103)93-16-79-30-48(71)75-14-77-50(30)93)11-124-143(113,114)136-42-20(7-97)129-61(36(42)100)95-18-81-32-52(95)86-63(73)88-54(32)106/h1-6,14-26,34-47,56-62,97-105H,7-13H2,(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H2,68,83,108)(H2,69,84,109)(H2,70,85,110)(H2,71,75,77)(H2,72,76,78)(H3,73,86,88,106)(H3,74,87,89,107)/t20-,21-,22-,23-,24-,25-,26-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,56-,57-,58-,59-,60-,61-,62-/m1/s1

Molecular Properties:
- Polar Surface Area: 1070.0 Ų
- LogP: -21.6