Molecule ID: 72193689

IUPAC Name: [(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)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(1-methyl-6-oxopurin-9-yl)oxolan-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]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 [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(6-hydroxypurin-9-yl)oxolan-3-yl] hydrogen phosphate

Description: The molecule is a tRNA oligonucleotide comprised of a sequence of inosine, three adenosine, guanosine, cytidine, 1-methylinosine and uridine residues connected by 3'->5' phosphodiester linkages and with a phosphoric residue at the 3'-terminus.

SMILES: Cn1cnc2c(ncn2[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](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(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)ncnc54)O[C@@H]3CO)[C@@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(O)nc4=O)[C@H](O)[C@@H]3OP(=O)(O)O)[C@H]2O)c1=O

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

InChI: InChI=1S/C79H97N33O55P8/c1-104-18-99-64-40(68(104)125)98-24-111(64)75-47(121)55(166-170(133,134)145-7-26-50(160-168(128,129)130)42(116)69(153-26)106-5-3-34(114)101-79(106)127)31(158-75)12-148-171(135,136)162-51-27(154-70(43(51)117)105-4-2-33(80)100-78(105)126)8-147-172(137,138)167-56-32(159-76(48(56)122)112-23-97-39-65(112)102-77(84)103-67(39)124)13-151-175(143,144)165-54-30(157-74(46(54)120)109-21-95-37-59(83)87-16-90-62(37)109)11-150-174(141,142)164-53-29(156-73(45(53)119)108-20-94-36-58(82)86-15-89-61(36)108)10-149-173(139,140)163-52-28(155-72(44(52)118)107-19-93-35-57(81)85-14-88-60(35)107)9-146-169(131,132)161-49-25(6-113)152-71(41(49)115)110-22-96-38-63(110)91-17-92-66(38)123/h2-5,14-32,41-56,69-76,113,115-122H,6-13H2,1H3,(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H2,80,100,126)(H2,81,85,88)(H2,82,86,89)(H2,83,87,90)(H,91,92,123)(H,101,114,127)(H2,128,129,130)(H3,84,102,103,124)/t25-,26-,27-,28-,29-,30-,31-,32-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,69-,70-,71-,72-,73-,74-,75-,76-/m1/s1

Molecular Properties:
- Polar Surface Area: 1230.0 Ų
- LogP: -23.1