Molecule ID: 46173378

IUPAC Name: [(1S,2R,3S,4S,5R,6S)-4-azaniumyl-2-(diaminomethylideneazaniumyl)-3,5,6-trihydroxycyclohexyl] phosphate

Description: The molecule is a zwitterion that is derived from 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate by deprotonation of the phosphate OH groups and protonation of the amino and guanidino groups. It is a tautomer of a 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate.

SMILES: N=C(N)N[C@@H]1[C@@H](O)[C@H](N)[C@@H](O)[C@H](O)[C@H]1OP(=O)(O)O

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

InChI: InChI=1S/C7H17N4O7P/c8-1-3(12)2(11-7(9)10)6(5(14)4(1)13)18-19(15,16)17/h1-6,12-14H,8H2,(H4,9,10,11)(H2,15,16,17)/t1-,2+,3-,4+,5-,6-/m0/s1

Molecular Properties:
- Polar Surface Area: 227.0 Ų
- LogP: -8.4