Molecule ID: 135476775

IUPAC Name: (2S)-2-amino-4-[6-(3-methylbut-2-enylimino)-7H-purin-3-yl]butanoic acid

Description: The molecule is a 6-isopentenylaminopurine having a 3-amino-3-carboxypropyl group attached at the 3-position. It is a non-proteinogenic L-alpha-amino acid and a 6-isopentenylaminopurine. It derives from a butyric acid. It is a conjugate acid of a discadenine(1-). It is a tautomer of a discadenine zwitterion.

SMILES: CC(C)=CCN=c1ncn(CC[C@H](N)C(=O)O)c2[nH]cnc12

SELFIES: [C][C][Branch1][C][C][=C][C][N][=C][N][=C][N][Branch1][N][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][NH1][C][=N][C][Ring1][S][=Ring1][Branch1]

InChI: InChI=1S/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10H,4-6,15H2,1-2H3,(H,17,18)(H,21,22)/t10-/m0/s1

Molecular Properties:
- Polar Surface Area: 120.0 Ų
- LogP: -1.8