Molecule ID: 71768111

IUPAC Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

Description: The molecule is an oligonucleotide comprised of five adenosine residues connected by 2'->5' phosphodiester linkages and with a triphosphate group at the 5' terminus.

SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]5n5cnc6c(N)ncnc65)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O

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

InChI: InChI=1S/C50H64N25O37P7/c51-36-21-41(61-6-56-36)71(11-66-21)46-31(81)26(76)16(102-46)1-97-114(85,86)107-32-27(77)17(103-47(32)72-12-67-22-37(52)57-7-62-42(22)72)2-98-115(87,88)108-33-28(78)18(104-48(33)73-13-68-23-38(53)58-8-63-43(23)73)3-99-116(89,90)109-34-29(79)19(105-49(34)74-14-69-24-39(54)59-9-64-44(24)74)4-100-117(91,92)110-35-30(80)20(5-101-118(93,94)112-119(95,96)111-113(82,83)84)106-50(35)75-15-70-25-40(55)60-10-65-45(25)75/h6-20,26-35,46-50,76-81H,1-5H2,(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H2,51,56,61)(H2,52,57,62)(H2,53,58,63)(H2,54,59,64)(H2,55,60,65)(H2,82,83,84)/t16-,17-,18-,19-,20-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,46-,47-,48-,49-,50-/m1/s1

Molecular Properties:
- Polar Surface Area: 899.0 Ų
- LogP: -16.0