sodium [(2S,3R,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] [(2R,3S,4R,5S,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] phosphate

C45H74F3N3NaO33P — CID 23669194

About sodium [(2S,3R,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] [(2R,3S,4R,5S,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] phosphate

sodium [(2S,3R,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] [(2R,3S,4R,5S,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] phosphate (PubChem CID 23669194) has the molecular formula C45H74F3N3NaO33P and a molecular weight of 1296.03 g/mol. Its IUPAC name is sodium [(2S,3R,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] [(2R,3S,4R,5S,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] phosphate.

Molecular Properties

• Compound Name: sodium [(2S,3R,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] [(2R,3S,4R,5S,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] phosphate
• PubChem CID: 23669194
• Molecular Formula: C45H74F3N3NaO33P
• Molecular Weight: 1296.03 g/mol
• Exact Mass: 1295.38
• IUPAC Name: sodium [(2S,3R,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] [(2R,3S,4R,5S,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] phosphate
• SMILES: CC(=O)N[C@@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](OCCCNC(=O)C(F)(F)F)O[C@@H](C)[C@H](O)[C@H]3O)O[C@@H]2CO)O[C@H](CO)[C@@H](OP(=O)([O-])O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H]1O.[Na+]
• InChI: InChI=1S/C45H75F3N3O33P.Na/c1-12-22(58)27(63)36(42(73-12)72-7-5-6-49-44(69)45(46,47)48)81-40-31(67)29(65)34(18(10-54)77-40)80-39-21(51-15(4)57)26(62)35(19(11-55)76-39)83-85(70,71)84-43-37(28(64)23(59)13(2)74-43)82-41-32(68)30(66)33(17(9-53)78-41)79-38-20(50-14(3)56)25(61)24(60)16(8-52)75-38;/h12-13,16-43,52-55,58-68H,5-11H2,1-4H3,(H,49,69)(H,50,56)(H,51,57)(H,70,71);/q;+1/p-1/t12-,13-,16+,17+,18+,19+,20-,21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39-,40+,41+,42+,43-;/m0./s1
• InChIKey: KYGVFZAKFZUPDO-AHOFJCHRSA-M
• XLogP: -14.18
• TPSA: 550.87 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 33
• Rotatable Bonds: 23
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1296.03
LogP ≤ 5	-14.18
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,3R,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] [(2R,3S,4R,5S,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] phosphate?

The IUPAC name of sodium [(2S,3R,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] [(2R,3S,4R,5S,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] phosphate (CID 23669194) is sodium [(2S,3R,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] [(2R,3S,4R,5S,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] phosphate.

What is the SMILES notation for sodium [(2S,3R,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] [(2R,3S,4R,5S,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] phosphate?

The canonical SMILES for sodium [(2S,3R,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] [(2R,3S,4R,5S,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] phosphate is CC(=O)N[C@@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](OCCCNC(=O)C(F)(F)F)O[C@@H](C)[C@H](O)[C@H]3O)O[C@@H]2CO)O[C@H](CO)[C@@H](OP(=O)([O-])O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H]1O.[Na+].

What is the InChIKey of sodium [(2S,3R,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] [(2R,3S,4R,5S,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] phosphate?

The InChIKey is KYGVFZAKFZUPDO-AHOFJCHRSA-M. The full InChI is InChI=1S/C45H75F3N3O33P.Na/c1-12-22(58)27(63)36(42(73-12)72-7-5-6-49-44(69)45(46,47)48)81-40-31(67)29(65)34(18(10-54)77-40)80-39-21(51-15(4)57)26(62)35(19(11-55)76-39)83-85(70,71)84-43-37(28(64)23(59)13(2)74-43)82-41-32(68)30(66)33(17(9-53)78-41)79-38-20(50-14(3)56)25(61)24(60)16(8-52)75-38;/h12-13,16-43,52-55,58-68H,5-11H2,1-4H3,(H,49,69)(H,50,56)(H,51,57)(H,70,71);/q;+1/p-1/t12-,13-,16+,17+,18+,19+,20-,21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39-,40+,41+,42+,43-;/m0./s1.

What are the key properties of sodium [(2S,3R,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] [(2R,3S,4R,5S,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] phosphate?

sodium [(2S,3R,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] [(2R,3S,4R,5S,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] phosphate has a molecular weight of 1296.03 g/mol, XLogP of -14.18, 23 rotatable bonds, 18 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(2S,3R,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] [(2R,3S,4R,5S,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] phosphate is sourced from PubChem (CID 23669194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).