Molecule ID: 136273293

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

Description: The molecule is a double-stranded DNA fragment consisting of a 5'-CTGC-3' strand antiparallel to a 3'-GACG-5' strand. It contains a 5'-CTGC-3' and a 5'-GCAG-3'.

SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)nc(=N)[nH]c54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=N)nc4O)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4ccc(=N)nc4O)O[C@@H]3CO)O2)c(=O)nc1O.N=c1ccn([C@H]2C[C@H](OP(=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](n4cnc5c(O)nc(=N)[nH]c54)O[C@@H]3CO)O2)c(O)n1

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

InChI: InChI=1S/C39H49N18O21P3.C38H50N13O23P3/c40-23-1-2-54(39(62)49-23)25-5-17(21(74-25)9-70-80(65,66)76-16-4-27(72-19(16)7-58)57-14-48-30-34(57)51-38(43)53-36(30)61)77-81(67,68)71-10-22-18(6-26(75-22)55-12-46-28-31(41)44-11-45-32(28)55)78-79(63,64)69-8-20-15(59)3-24(73-20)56-13-47-29-33(56)50-37(42)52-35(29)60;1-16-10-50(38(58)47-33(16)54)29-8-19(23(70-29)13-66-76(61,62)72-18-7-28(68-21(18)11-52)49-5-3-26(40)44-37(49)57)73-77(63,64)67-14-24-20(9-30(71-24)51-15-42-31-32(51)45-35(41)46-34(31)55)74-75(59,60)65-12-22-17(53)6-27(69-22)48-4-2-25(39)43-36(48)56/h1-2,11-22,24-27,58-59H,3-10H2,(H,63,64)(H,65,66)(H,67,68)(H2,40,49,62)(H2,41,44,45)(H3,42,50,52,60)(H3,43,51,53,61);2-5,10,15,17-24,27-30,52-53H,6-9,11-14H2,1H3,(H,59,60)(H,61,62)(H,63,64)(H2,39,43,56)(H2,40,44,57)(H,47,54,58)(H3,41,45,46,55)/t15-,16-,17-,18-,19+,20+,21+,22+,24+,25+,26+,27+;17-,18-,19-,20-,21+,22+,23+,24+,27+,28+,29+,30+/m00/s1

Molecular Properties:
- Polar Surface Area: 1040.0 Ų
- LogP: nan