[6-[[3,4-bis(oxidanyl)phenyl]carbonylamino]-1-oxidanyl-1-phosphono-hexyl]phosphonic acid

Systemtic Name: [6-[[3,4-bis(oxidanyl)phenyl]carbonylamino]-1-oxidanyl-1-phosphono-hexyl]phosphonic acid Openeye Name: [6-[(3,4-dihydroxybenzoyl)amino]-1-hydroxy-1-phosphono-hexyl]phosphonic acid CAS Name: [6-[[(3,4-dihydroxyphenyl)-oxomethyl]amino]-1-hydroxy-1-phosphonohexyl]phosphonic acid IUPAC Name: [6-[(3,4-dihydroxybenzoyl)amino]-1-hydroxy-1-phosphonohexyl]phosphonic acid Traditional Name: [1-hydroxy-1-phosphono-6-(protocatechuoylamino)hexyl]phosphonic acid Formula: C13H21NO10P2 MolecularWeight: 413.254062

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1C(=O)NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O)O)O

Isomeric SMILES

C1=CC(=C(C=C1C(=O)NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O)O)O

InChI

InChI=1S/C13H21NO10P2/c15-10-5-4-9(8-11(10)16)12(17)14-7-3-1-2-6-13(18,25(19,20)21)26(22,23)24/h4-5,8,15-16,18H,1-3,6-7H2,(H,14,17)(H2,19,20,21)(H2,22,23,24)