Molecule ID: 170012

IUPAC Name: (2S,3S,6R)-3-[[(3S)-3-amino-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid

Description: The molecule is a blasticidin that is an antibiotic obtained from Streptomyces griseochromogene. It has a role as a fungicide, a bacterial metabolite, an antimicrobial agent and a protein synthesis inhibitor. It is an antibiotic antifungal agent and a blasticidin. It is a conjugate base of a blasticidin S(1+).

SMILES: CN(CC[C@H](N)CC(O)=N[C@H]1C=C[C@H](n2ccc(=N)nc2O)O[C@@H]1C(=O)O)C(=N)N

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

InChI: InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/t9-,10-,13+,14-/m0/s1

Molecular Properties:
- Polar Surface Area: 213.0 Ų
- LogP: -5.2