Molecule ID: 136351797

IUPAC Name: [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-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 one guanosine, four adenosine and two cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-A-A-A-C-A-C.

SMILES: N=c1ccn([C@@H]2O[C@H](COP(=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](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(N)ncnc54)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][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][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][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][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][O][O][C][Branch1][C][O][=N][Ring2][O][Ring1]

InChI: InChI=1S/C68H85N31O43P6/c69-28-1-3-93(67(110)89-28)59-36(102)35(101)22(131-59)6-124-143(112,113)139-45-25(134-61(39(45)105)95-16-84-30-49(71)76-12-80-53(30)95)9-127-145(116,117)138-44-23(132-60(38(44)104)94-4-2-29(70)90-68(94)111)7-126-146(118,119)140-47-26(135-63(41(47)107)97-18-86-32-51(73)78-14-82-55(32)97)10-129-148(122,123)142-48-27(136-64(42(48)108)98-19-87-33-52(74)79-15-83-56(33)98)11-128-147(120,121)141-46-24(133-62(40(46)106)96-17-85-31-50(72)77-13-81-54(31)96)8-125-144(114,115)137-43-21(5-100)130-65(37(43)103)99-20-88-34-57(99)91-66(75)92-58(34)109/h1-4,12-27,35-48,59-65,100-108H,5-11H2,(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H2,69,89,110)(H2,70,90,111)(H2,71,76,80)(H2,72,77,81)(H2,73,78,82)(H2,74,79,83)(H3,75,91,92,109)/t21-,22-,23-,24-,25-,26-,27-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,59-,60-,61-,62-,63-,64-,65-/m1/s1

Molecular Properties:
- Polar Surface Area: 1060.0 Ų
- LogP: -20.1