Molecule ID: 71768140

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

Description: The molecule is a single-stranded DNA oligonucleotide comprised of two deoxyadenosine, one thymidine and three deoxycytidine residues connected by 3'->5' phosphodiester linkages in the sequence TCAACC. It has a role as an antigen.

SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=N)nc4O)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]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=N)nc4O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=N)nc4O)C[C@@H]3O)[C@@H](CO)O2)c(=O)nc1O

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

InChI: InChI=1S/C57H74N21O33P5/c1-25-14-76(57(85)72-53(25)81)44-9-27(32(15-79)101-44)107-113(88,89)97-17-34-29(11-43(103-34)75-7-4-40(60)71-56(75)84)109-114(90,91)99-19-36-31(13-46(105-36)78-24-68-48-50(62)64-22-66-52(48)78)111-116(94,95)100-20-37-30(12-45(106-37)77-23-67-47-49(61)63-21-65-51(47)77)110-115(92,93)98-18-35-28(10-42(104-35)74-6-3-39(59)70-55(74)83)108-112(86,87)96-16-33-26(80)8-41(102-33)73-5-2-38(58)69-54(73)82/h2-7,14,21-24,26-37,41-46,79-80H,8-13,15-20H2,1H3,(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H2,58,69,82)(H2,59,70,83)(H2,60,71,84)(H2,61,63,65)(H2,62,64,66)(H,72,81,85)/t26-,27-,28-,29-,30-,31-,32+,33+,34+,35+,36+,37+,41+,42+,43+,44+,45+,46+/m0/s1

Molecular Properties:
- Polar Surface Area: 739.0 Ų
- LogP: -11.6