Molecule ID: 46224551

IUPAC Name: (2R)-2-acetamido-3-arsonatosulfanyl-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]propanamide

Description: The molecule is the dianion resulting from the removal of both protons from the arsenate group of arseno-mycothiol. It is a conjugate base of an arseno-mycothiol(1-).

SMILES: CC([O-])=N[C@@H](CS[As](=O)(O)O)C([O-])=N[C@H]1[C@@H](OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O

SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][Branch1][O][C][S][As][=Branch1][C][=O][Branch1][C][O][O][C][Branch1][C][O-1][=N][C@H1][C@@H1][Branch2][Ring1][#Branch1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]

InChI: InChI=1S/C17H31AsN2O15S/c1-4(22)19-5(3-36-18(31,32)33)16(30)20-7-9(24)8(23)6(2-21)34-17(7)35-15-13(28)11(26)10(25)12(27)14(15)29/h5-15,17,21,23-29H,2-3H2,1H3,(H,19,22)(H,20,30)(H2,31,32,33)/p-2/t5-,6+,7+,8+,9+,10?,11-,12+,13+,14+,15?,17+/m0/s1

Molecular Properties:
- Polar Surface Area: 327.0 Ų
- LogP: nan