Molecule ID: 72193737

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

Description: The molecule is a tRNA oligonucleotide comprised of one inosine, one 1-methylated inosine, three cytidine, three guanosine and three uridine residues connected by 3'->5' phosphodiester linkages in the sequence C-U-U-I-G-C-m(1)I-U-G-C-G and with a phosphono group 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(O)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(O)nc4=O)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(O)nc4=O)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(=N)nc4O)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)OC[C@H]3O[C@@H](n4cnc5c(O)nc(=N)[nH]c54)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=N)nc4O)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)nc(=N)[nH]c54)[C@H](O)[C@@H]3OP(=O)(O)O)[C@H]2O)c1=O

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

InChI: InChI=1S/C105H131N38O81P11/c1-132-26-119-77-53(85(132)163)118-31-140(77)93-62(156)73(222-232(185,186)198-20-38-71(60(154)91(208-38)138-13-7-48(147)125-105(138)169)220-231(183,184)201-23-41-74(63(157)95(212-41)142-29-116-51-79(142)127-98(110)130-83(51)161)223-233(187,188)196-17-34-67(56(150)87(204-34)134-9-3-44(107)121-101(134)165)216-227(175,176)193-15-33-66(214-225(170,171)172)55(149)94(209-33)141-28-115-50-78(141)126-97(109)129-82(50)160)40(211-93)22-200-229(179,180)217-68-35(205-88(57(68)151)135-10-4-45(108)122-102(135)166)18-197-234(189,190)224-75-42(213-96(64(75)158)143-30-117-52-80(143)128-99(111)131-84(52)162)24-202-235(191,192)221-72-39(210-92(61(72)155)139-27-114-49-76(139)112-25-113-81(49)159)21-199-230(181,182)219-70-37(207-90(59(70)153)137-12-6-47(146)124-104(137)168)19-195-228(177,178)218-69-36(206-89(58(69)152)136-11-5-46(145)123-103(136)167)16-194-226(173,174)215-65-32(14-144)203-86(54(65)148)133-8-2-43(106)120-100(133)164/h2-13,25-42,54-75,86-96,144,148-158H,14-24H2,1H3,(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H2,106,120,164)(H2,107,121,165)(H2,108,122,166)(H,112,113,159)(H,123,145,167)(H,124,146,168)(H,125,147,169)(H2,170,171,172)(H3,109,126,129,160)(H3,110,127,130,161)(H3,111,128,131,162)/t32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-/m1/s1

Molecular Properties:
- Polar Surface Area: 1660.0 Ų
- LogP: -34.7