Molecule ID: 46878509

IUPAC Name: [(2S,5S,8Z,11S,15S)-11-[(4S,6R)-2-amino-4-hydroxy-1,4,5,6-tetrahydropyrimidin-3-ium-6-yl]-15-[[(3S)-3,6-bis(azaniumyl)hexanoyl]amino]-8-[(carbamoylamino)methylidene]-5-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadec-2-yl]methyl phosphate

Description: The molecule is o-phosphoviomycin protonated to pH 7.3. It is a cyclic peptide cation and an O-phospho peptide cation. It derives from a viomycin(3+). It is a conjugate acid of an O-phosphoviomycin.

SMILES: N=C(O)N/C=C1\N=C(O)[C@H](CO)N=C(O)[C@H](COP(=O)(O)O)N=C(O)[C@@H](N=C(O)C[C@@H](N)CCC[NH3+])CN=C(O)[C@H]([C@H]2C[C@H](O)NC(=N)N2)N=C1O

SELFIES: [N][=C][Branch1][C][O][N][/C][=C][\N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][N][=C][Branch1][C][O][C@@H1][Branch1][#C][N][=C][Branch1][C][O][C][C@@H1][Branch1][C][N][C][C][C][NH3+1][C][N][=C][Branch1][C][O][C@H1][Branch1][#C][C@H1][C][C@H1][Branch1][C][O][N][C][=Branch1][C][=N][N][Ring1][Branch2][N][=C][Ring2][Ring2][=C][O]

InChI: InChI=1S/C25H44N13O13P/c26-3-1-2-10(27)4-16(40)32-12-6-30-23(46)18(11-5-17(41)37-24(28)36-11)38-20(43)13(7-31-25(29)47)33-21(44)14(8-39)34-22(45)15(35-19(12)42)9-51-52(48,49)50/h7,10-12,14-15,17-18,39,41H,1-6,8-9,26-27H2,(H,30,46)(H,32,40)(H,33,44)(H,34,45)(H,35,42)(H,38,43)(H3,28,36,37)(H3,29,31,47)(H2,48,49,50)/p+1/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 450.0 Ų
- LogP: -11.1