Molecule ID: 72193690

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

Description: The molecule is a single-stranded DNA oligonucleotide comprised of three deoxycytidine and three thymidine residues connected by 3'->5' phosphodiester linkages in the sequence C-C-T-T-T-C.

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](n4cc(C)c(O)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)cc4=O)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4ccc(N)cc4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4ccc(N)cc4=O)O[C@@H]3CO)O2)c(=O)nc1O

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

InChI: InChI=1S/C60H79N12O37P5/c1-28-19-70(58(81)64-55(28)78)52-16-37(107-110(84,85)94-23-41-34(74)13-49(100-41)67-7-4-31(61)10-46(67)75)43(102-52)25-97-113(90,91)109-39-18-54(72-21-30(3)57(80)66-60(72)83)104-45(39)27-98-114(92,93)108-38-17-53(71-20-29(2)56(79)65-59(71)82)103-44(38)26-96-112(88,89)106-36-15-51(69-9-6-33(63)12-48(69)77)101-42(36)24-95-111(86,87)105-35-14-50(99-40(35)22-73)68-8-5-32(62)11-47(68)76/h4-12,19-21,34-45,49-54,73-74H,13-18,22-27,61-63H2,1-3H3,(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,64,78,81)(H,65,79,82)(H,66,80,83)/t34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,49+,50+,51+,52+,53+,54+/m0/s1

Molecular Properties:
- Polar Surface Area: 662.0 Ų
- LogP: -10.0