Molecule ID: 71768078

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

Description: The molecule is a single-stranded DNA fragment comprised of one deoxyadenosine, four deoxycytidine, three thymidine and two deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence CTGCCTTCAG. It can exist as a hairpin structure, 5'-d [CTG(CCTT)CAG]-3', consisting of a four-nucleotide loop (CCTT) with a stem of three base-pairs, C-G, T-A and G-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](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(O)nc(=N)[nH]c54)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4ccc(=N)nc4O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4ccc(=N)nc4O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(O)nc(=N)[nH]c54)O[C@@H]3COP(=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](n4ccc(=N)nc4O)O[C@@H]3CO)O2)c(=O)nc1O

SELFIES: [C][C][=C][N][Branch3][Ring1][=Branch1][Ring1][C@H1][C][C@H1][Branch2][#Branch2][=N][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][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][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C][C@@H1][Ring1][S][O][C@@H1][Branch2][N][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=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][N][=C][Ring1][#Branch1][O][O][C@@H1][Ring1][=N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][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][S][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][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][O][C@@H1][Ring1][=N][C][O][O][Ring2][=N][=N][C][=Branch1][C][=O][N][=C][Ring2][=C][Ring2][O]

InChI: InChI=1S/C96H124N33O60P9/c1-39-22-124(94(141)117-83(39)132)71-17-47(57(176-71)30-163-191(146,147)181-43-13-67(171-52(43)25-130)120-8-4-62(97)109-90(120)137)187-197(158,159)170-34-61-51(21-75(180-61)129-38-108-78-82(129)114-89(103)116-87(78)136)189-198(160,161)166-29-56-44(14-68(175-56)121-9-5-63(98)110-91(121)138)182-192(148,149)164-27-54-45(15-69(173-54)122-10-6-64(99)111-92(122)139)183-193(150,151)167-31-58-49(19-73(177-58)126-24-41(3)85(134)119-96(126)143)186-196(156,157)168-32-59-48(18-72(178-59)125-23-40(2)84(133)118-95(125)142)185-195(154,155)165-28-55-46(16-70(174-55)123-11-7-65(100)112-93(123)140)184-194(152,153)169-33-60-50(20-74(179-60)127-36-106-76-79(101)104-35-105-80(76)127)188-190(144,145)162-26-53-42(131)12-66(172-53)128-37-107-77-81(128)113-88(102)115-86(77)135/h4-11,22-24,35-38,42-61,66-75,130-131H,12-21,25-34H2,1-3H3,(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,152,153)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H2,97,109,137)(H2,98,110,138)(H2,99,111,139)(H2,100,112,140)(H2,101,104,105)(H,117,132,141)(H,118,133,142)(H,119,134,143)(H3,102,113,115,135)(H3,103,114,116,136)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+/m0/s1

Molecular Properties:
- Polar Surface Area: 1260.0 Ų
- LogP: -20.3