Molecule ID: 25244632

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

Description: The molecule is zwitterionic form of streptidine 6-phosphate having an anionic phosphate group and protonated guanidino groups; major species at pH 7.3 It is a tautomer of a streptidine 6-phosphate.

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

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

InChI: InChI=1S/C8H19N6O7P/c9-7(10)13-1-3(15)2(14-8(11)12)6(5(17)4(1)16)21-22(18,19)20/h1-6,15-17H,(H4,9,10,13)(H4,11,12,14)(H2,18,19,20)/t1-,2+,3-,4+,5-,6-/m0/s1

Molecular Properties:
- Polar Surface Area: 265.0 Ų
- LogP: -6.8