Molecule ID: 71768080

IUPAC Name: [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2S,3R,4R,5R)-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

Description: The molecule is an AMP-sugar in which the 2'-hydroxy group of AMP carries a 5-phospho-beta-D-ribosyl substituent, the 2-hydroxy group of which itself carries a further 5-phospho-beta-D-ribosyl substituent. Branched portion of poly(ADP-Rib) [poly(adenosine diphosphate ribose)].

SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](COP(=O)(O)O)[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][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O]

InChI: InChI=1S/C20H32N5O21P3/c21-16-9-17(23-4-22-16)25(5-24-9)18-14(11(27)7(42-18)2-40-48(33,34)35)45-20-15(12(28)8(44-20)3-41-49(36,37)38)46-19-13(29)10(26)6(43-19)1-39-47(30,31)32/h4-8,10-15,18-20,26-29H,1-3H2,(H2,21,22,23)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38)/t6-,7-,8-,10-,11-,12-,13-,14-,15-,18-,19+,20+/m1/s1

Molecular Properties:
- Polar Surface Area: 397.0 Ų
- LogP: -8.8