Molecule ID: 5280444

IUPAC Name: (2S)-2-amino-3-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]propanoic acid

Description: The molecule is the L-enantiomer of lupinic acid. It is a lupinic acid, a L-alanine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-lupinate. It is a tautomer of a L-lupinic acid zwitterion.

SMILES: C/C(=C\CNc1ncnc2c1ncn2C[C@H](N)C(=O)O)CO

SELFIES: [C][/C][=Branch2][Ring1][O][=C][\C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][O]

InChI: InChI=1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/b8-2+/t9-/m0/s1

Molecular Properties:
- Polar Surface Area: 139.0 Ų
- LogP: -3.0