Molecule ID: 49852344

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

Description: The molecule is a biomacromolecule that is composed of ADP-D-ribose units linked through glycosidic ribose-ribose 1''->2' bonds. Branching may also occur. It is a biomacromolecule and a polysaccharide derivative. It contains an ADP-D-ribose.

SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]6O[C@@H](O)[C@H](O)[C@@H]6O)O[C@H]5n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O)O[C@H]3n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[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][Ring2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][#Branch2][C][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch2][Branch2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Branch1][P][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O][O][C@H1][Ring2][Ring1][=Branch2][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch2][O][O][C@H1][Ring2][Branch1][N][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][=N][O][C@@H1][Branch1][C][O][C@H1][Ring2][#Branch1][#C][O]

InChI: InChI=1S/C45H65N15O40P6/c46-34-19-37(52-7-49-34)58(10-55-19)40-28(67)22(61)13(90-40)1-84-101(72,73)98-103(76,77)86-3-15-24(63)30(69)44(94-15)97-33-27(66)18(92-42(33)60-12-57-21-36(48)51-9-54-39(21)60)6-89-106(82,83)100-104(78,79)87-4-16-25(64)31(70)45(95-16)96-32-26(65)17(91-41(32)59-11-56-20-35(47)50-8-53-38(20)59)5-88-105(80,81)99-102(74,75)85-2-14-23(62)29(68)43(71)93-14/h7-18,22-33,40-45,61-71H,1-6H2,(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H2,46,49,52)(H2,47,50,53)(H2,48,51,54)/t13-,14-,15-,16-,17-,18-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,40-,41-,42-,43-,44+,45+/m1/s1

Molecular Properties:
- Polar Surface Area: 812.0 Ų
- LogP: -16.5