5-(azidomethyl)-1-N,3-N-bis(3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)benzene-1,3-dicarboxamide|5-(azidomethyl)-1-N,3-N-bis(3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-...

General Information

Structure

Molecular Formula

C₂₇H₄₁N₅O₁₄

Molecular Mass

659.63954

Exact Mass

659.26500102

Charge

InChI

InChI=1S/C27H41N5O14/c28-32-31-10-13-7-14(24(41)29-3-1-5-43-26-22(39)20(37)18(35)16(11-33)45-26)9-15(8-13)25(42)30-4-2-6-44-27-23(40)21(38)19(36)17(12-34)46-27/h7-9,16-23,26-27,33-40H,1-6,10-12H2,(H,29,41)(H,30,42)/t16-,17-,18-,19-,20+,21+,22-,23-,26-,27-/m0/s1

InChIKey

GKRIMQPDERYOML-WUSUXDPJSA-N

Canonic Smiles

OC[C@@H]1O[C@H](OCCCNC(=O)c2cc(CN=[N+]=[N-])cc(c2)C(=O)NCCCO[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O

Isomeric Smiles

OC[C@@H]1O[C@H](OCCCNC(=O)c2cc(cc(CN=[N+]=[N-])c2)C(=O)NCCCO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O

Calculated Properties

JChem

Acid pKa

4.672363

H Acceptors

H Donor