Molecule ID: 136227920

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

Description: The molecule is a tRNA oligonucleotide comprised of a sequence of adenosine, inosine, 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)ncnc54)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][S][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Branch2][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][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][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][#Branch1][S][O][C][Ring2][Branch2][#Branch2][=O]

InChI: InChI=1S/C49H61N18O36P5/c1-62-13-59-40-26(42(62)76)58-16-67(40)47-31(74)36(103-106(84,85)90-7-18-33(99-104(79,80)81)28(71)43(95-18)64-5-3-23(69)61-49(64)78)21(98-47)10-93-107(86,87)101-34-19(96-44(29(34)72)63-4-2-22(50)60-48(63)77)8-92-108(88,89)102-35-20(97-46(30(35)73)66-15-57-25-39(66)54-12-55-41(25)75)9-91-105(82,83)100-32-17(6-68)94-45(27(32)70)65-14-56-24-37(51)52-11-53-38(24)65/h2-5,11-21,27-36,43-47,68,70-74H,6-10H2,1H3,(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H2,50,60,77)(H2,51,52,53)(H,54,55,75)(H,61,69,78)(H2,79,80,81)/t17-,18-,19-,20-,21-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,43-,44-,45-,46-,47-/m1/s1

Molecular Properties:
- Polar Surface Area: 745.0 Ų
- LogP: -15.2