Molecule ID: 46906037

IUPAC Name: (2S,3S,6R)-3-[[3-azaniumyl-5-[diaminomethylidene(methyl)azaniumyl]pentanoyl]amino]-6-(2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylate

Description: The molecule is conjugate acid of deaminohydroxyblasticidin S having an anionic carboxy group and protonated primary amino and guanidino groups; major species at pH 7.3. It is a conjugate acid of a deaminohydroxyblasticidin S.

SMILES: CN(CCC([NH3+])CC(O)=N[C@H]1C=C[C@H](n2ccc(=O)[n-]c2=O)O[C@@H]1C(=O)O)C(N)=[NH2+]

SELFIES: [C][N][Branch2][Ring2][Branch2][C][C][C][Branch1][C][NH3+1][C][C][Branch1][C][O][=N][C@H1][C][=C][C@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=O][N-1][C][Ring1][#Branch1][=O][O][C@@H1][Ring1][=C][C][=Branch1][C][=O][O][C][Branch1][C][N][=NH2+1]

InChI: InChI=1S/C17H25N7O6/c1-23(16(19)20)6-4-9(18)8-12(26)21-10-2-3-13(30-14(10)15(27)28)24-7-5-11(25)22-17(24)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H6,19,20,21,22,25,26,27,28,29)/p+1/t9?,10-,13+,14-/m0/s1

Molecular Properties:
- Polar Surface Area: 211.0 Ų
- LogP: -4.9