sodium [4-[(3R,4S)-4-(4-phosphonooxyphenyl)hexan-3-yl]phenyl] hydrogen phosphate

Systemtic Name: sodium [4-[(3R,4S)-4-(4-phosphonooxyphenyl)hexan-3-yl]phenyl] hydrogen phosphate Openeye Name: sodium [4-[(1R,2S)-1-ethyl-2-(4-phosphonooxyphenyl)butyl]phenyl] hydrogen phosphate CAS Name: sodium [4-[(3R,4S)-4-(4-phosphonooxyphenyl)hexan-3-yl]phenyl] hydrogen phosphate IUPAC Name: sodium [4-[(3R,4S)-4-(4-phosphonooxyphenyl)hexan-3-yl]phenyl] hydrogen phosphate Traditional Name: sodium [4-[(1R,2S)-1-ethyl-2-(4-phosphonooxyphenyl)butyl]phenyl] hydrogen phosphate Formula: C18H23NaO8P2 MolecularWeight: 452.307712

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C1=CC=C(C=C1)OP(=O)(O)O)C(CC)C2=CC=C(C=C2)OP(=O)(O)[O-].[Na+]

Isomeric SMILES

CC[C@H](C1=CC=C(C=C1)OP(=O)(O)O)[C@@H](CC)C2=CC=C(C=C2)OP(=O)(O)[O-].[Na+]

InChI

InChI=1S/C18H24O8P2.Na/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24;/h5-12,17-18H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24);/q;+1/p-1/t17-,18+;