Molecule ID: 71768082

IUPAC Name: [(2R,3S,5R)-5-(4-amino-2-oxopyridin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate

Description: The molecule is a single-stranded DNA oligonucleotide comprised of four deoxyadenosine, two thymidine residues and one deoxycytidine residue connected by 3'->5' phosphodiester linkages in the sequence AATTCAA.

SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)cc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(O)nc4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO)O2)c(=O)nc1O

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

InChI: InChI=1S/C70H88N26O38P6/c1-30-13-91(69(102)88-67(30)100)50-9-36(131-138(110,111)118-17-42-35(8-49(124-42)90-4-3-32(71)5-47(90)99)130-137(108,109)121-21-46-38(11-53(128-46)95-28-86-57-61(74)78-24-82-65(57)95)133-135(104,105)116-16-41-33(98)6-48(123-41)93-26-84-55-59(72)76-22-80-63(55)93)43(125-50)18-119-139(112,113)132-37-10-51(92-14-31(2)68(101)89-70(92)103)126-44(37)19-120-140(114,115)134-39-12-54(96-29-87-58-62(75)79-25-83-66(58)96)127-45(39)20-117-136(106,107)129-34-7-52(122-40(34)15-97)94-27-85-56-60(73)77-23-81-64(56)94/h3-5,13-14,22-29,33-46,48-54,97-98H,6-12,15-21,71H2,1-2H3,(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H2,72,76,80)(H2,73,77,81)(H2,74,78,82)(H2,75,79,83)(H,88,100,102)(H,89,101,103)/t33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46+,48+,49+,50+,51+,52+,53+,54+/m0/s1

Molecular Properties:
- Polar Surface Area: 863.0 Ų
- LogP: -11.2