Molecule ID: 86583337

IUPAC Name: (2S,3S,6R)-3-[[(3S)-3-acetamido-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 member of the class of blasticidins that is blasticidin S in which the side-chain amino group is acetylated. It is a blasticidin, an acetamide, a member of guanidines and an oxacycle. It derives from a blasticidin S.

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

SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][N][C][C][N][Branch1][C][C][C][=Branch1][C][=N][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]

InChI: InChI=1S/C19H28N8O6/c1-10(28)23-11(5-7-26(2)18(21)22)9-14(29)24-12-3-4-15(33-16(12)17(30)31)27-8-6-13(20)25-19(27)32/h3-4,6,8,11-12,15-16H,5,7,9H2,1-2H3,(H3,21,22)(H,23,28)(H,24,29)(H,30,31)(H2,20,25,32)/t11-,12-,15+,16-/m0/s1

Molecular Properties:
- Polar Surface Area: 217.0 Ų
- LogP: -2.7