Molecule ID: 71768081

IUPAC Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-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]-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-hydroxyoxolan-2-yl]methyl hydrogen phosphate

Description: The molecule is a single-stranded DNA oligonucleotide comprised of four deoxyadenosine and three thymidine residues connected by 3'->5' phosphodiester linkages in the sequence AATTTAA.

SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(O)nc4=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][S][C][C@H1][C][C@H1][Branch2][Branch2][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][Branch2][=O][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][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][Ring2][C][=Branch1][C][=O][N][=C][Ring2][#Branch2][O][O]

InChI: InChI=1S/C70H88N26O39P6/c1-29-11-90(68(102)87-65(29)99)47-6-34(131-138(109,110)120-17-42-36(8-49(126-42)92-13-31(3)67(101)89-70(92)104)133-140(113,114)122-20-45-37(9-51(129-45)95-27-85-55-59(73)77-23-81-63(55)95)134-136(105,106)117-15-40-32(98)4-46(124-40)93-25-83-53-57(71)75-21-79-61(53)93)41(125-47)16-119-139(111,112)132-35-7-48(91-12-30(2)66(100)88-69(91)103)127-43(35)18-121-141(115,116)135-38-10-52(96-28-86-56-60(74)78-24-82-64(56)96)128-44(38)19-118-137(107,108)130-33-5-50(123-39(33)14-97)94-26-84-54-58(72)76-22-80-62(54)94/h11-13,21-28,32-52,97-98H,4-10,14-20H2,1-3H3,(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H2,71,75,79)(H2,72,76,80)(H2,73,77,81)(H2,74,78,82)(H,87,99,102)(H,88,100,103)(H,89,101,104)/t32-,33-,34-,35-,36-,37-,38-,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+/m0/s1

Molecular Properties:
- Polar Surface Area: 866.0 Ų
- LogP: -11.0