Molecule ID: 56955912

IUPAC Name: 4-[[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-yl]amino]butyl-(diaminomethylidene)azanium

Description: The molecule is a guanidinium ion obtained by protonation of the guanidino group and cytidine ring of agmatidine. Nucleotide used in tRNA Ile2 at position 34 in Archaea. Ensures the tRNA only charges Ile and not Met.

SMILES: N=C(N)NCCCCNc1[nH]c(=[NH2+])cc[n+]1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C][N][C][NH1][C][=Branch1][C][=NH2+1][C][=C][N+1][=Ring1][#Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]

InChI: InChI=1S/C14H25N7O4/c15-9-3-6-21(12-11(24)10(23)8(7-22)25-12)14(20-9)19-5-2-1-4-18-13(16)17/h3,6,8,10-12,22-24H,1-2,4-5,7H2,(H6,15,16,17,18,19,20)/p+2/t8-,10-,11-,12-/m1/s1

Molecular Properties:
- Polar Surface Area: 191.0 Ų
- LogP: -2.1