Molecule ID: 136227913

IUPAC Name: [(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]methyl [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] hydrogen phosphate

Description: The molecule is a tRNA oligonucleotide comprised of a sequence of inosine, two 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(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][Branch2][P][S][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][=N][P][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][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][#Branch2][=N][O][C][Ring2][O][#Branch1][=O]

InChI: InChI=1S/C69H85N28O49P7/c1-90-16-85-55-35(59(90)109)84-21-96(55)65-41(105)48(145-149(117,118)127-7-23-44(140-147(112,113)114)37(101)60(134-23)92-5-3-30(99)87-69(92)111)27(138-65)11-130-150(119,120)142-45-24(135-61(38(45)102)91-4-2-29(70)86-68(91)110)8-129-151(121,122)146-49-28(139-66(42(49)106)97-20-83-34-56(97)88-67(73)89-58(34)108)12-132-153(125,126)144-47-26(137-64(40(47)104)94-18-81-32-51(72)75-14-77-53(32)94)10-131-152(123,124)143-46-25(136-63(39(46)103)93-17-80-31-50(71)74-13-76-52(31)93)9-128-148(115,116)141-43-22(6-98)133-62(36(43)100)95-19-82-33-54(95)78-15-79-57(33)107/h2-5,13-28,36-49,60-66,98,100-106H,6-12H2,1H3,(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H2,70,86,110)(H2,71,74,76)(H2,72,75,77)(H,78,79,107)(H,87,99,111)(H2,112,113,114)(H3,73,88,89,108)/t22-,23-,24-,25-,26-,27-,28-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,60-,61-,62-,63-,64-,65-,66-/m1/s1

Molecular Properties:
- Polar Surface Area: 1070.0 Ų
- LogP: -21.1