Molecule ID: 3086599

IUPAC Name: 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid

Description: The molecule is a derivative of adenosine in which the 5'-hydroxymethyl group is replaced by N-ethylcarboxamido and the hydrogen at position 2 on the adenine is replaced by a 4-(2-carboxyethyl)phenethylamino group. It has a role as an adenosine A2A receptor agonist and an anti-inflammatory agent. It is a member of adenosines, a monocarboxylic acid and a dicarboxylic acid monoamide. It derives from an adenosine.

SMILES: CCN=C(O)[C@H]1O[C@@H](n2cnc3c(N)[nH]c(=NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O

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

InChI: InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1

Molecular Properties:
- Polar Surface Area: 198.0 Ų
- LogP: 0.5