Molecule ID: 136227919

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

Description: The molecule is a tRNA oligonucleotide comprised of a sequence of adenosine, guanosine, inosine, 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](n4cnc5c(O)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]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][=N][Branch2][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][=Branch2][=Branch2][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][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][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][Ring1][O][C][Ring2][Branch2][=N][=O]

InChI: InChI=1S/C50H61N20O36P5/c1-65-11-61-39-25(43(65)80)60-15-69(39)47-29(76)34(105-109(87,88)93-5-17-32(102-107(82,83)84)27(74)44(98-17)66-3-2-21(72)62-50(66)81)19(100-47)7-96-110(89,90)104-33-18(99-46(28(33)75)68-13-58-23-38(68)55-10-56-41(23)78)6-95-111(91,92)106-35-20(101-48(30(35)77)70-14-59-24-40(70)63-49(52)64-42(24)79)8-94-108(85,86)103-31-16(4-71)97-45(26(31)73)67-12-57-22-36(51)53-9-54-37(22)67/h2-3,9-20,26-35,44-48,71,73-77H,4-8H2,1H3,(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H2,51,53,54)(H,55,56,78)(H,62,72,81)(H2,82,83,84)(H3,52,63,64,79)/t16-,17-,18-,19-,20-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,44-,45-,46-,47-,48-/m1/s1

Molecular Properties:
- Polar Surface Area: 771.0 Ų
- LogP: -15.3