Molecule ID: 25245794

IUPAC Name: [(1S,2R,3S,4S,5R,6S)-2,4-bis(diaminomethylideneazaniumyl)-5-[(2R,3R,4S,5S)-3,4-dihydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-3,6-dihydroxycyclohexyl] phosphate

Description: The molecule is zwitterionic form of O-(1->4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate arising from transfer of two protons from the phosphate to the guanidino groups; major species at pH 7.3. It is a tautomer of an O-(1->4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate.

SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OP(=O)(O)O)[C@H](NC(=N)N)[C@@H](O)[C@@H]2NC(=N)N)[C@H](O)[C@@]1(O)CO

SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][=Branch2][O][C@H1][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][Branch1][C][O][C@@H1][Ring1][P][N][C][=Branch1][C][=N][N][C@H1][Branch1][C][O][C@@][Ring2][Ring1][N][Branch1][C][O][C][O]

InChI: InChI=1S/C14H29N6O11P/c1-3-14(25,2-21)10(24)11(29-3)30-8-4(19-12(15)16)6(22)5(20-13(17)18)9(7(8)23)31-32(26,27)28/h3-11,21-25H,2H2,1H3,(H4,15,16,19)(H4,17,18,20)(H2,26,27,28)/t3-,4-,5+,6-,7-,8+,9-,10-,11-,14+/m0/s1

Molecular Properties:
- Polar Surface Area: 324.0 Ų
- LogP: -7.5