[4-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-sulfaniumylphosphoryl]oxypropoxymethyl]-2-[3-[4-[(2R,4S,5R)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxybutoxy-sulfaniumylphosphoryl]oxypropoxymethyl]-3-[6-[methoxy(sulfaniumyl)phosphoryl]oxyhexoxy]propoxy]propoxy]phosphoryl]sulfanium

C56H115NO31P4S4+4 — CID 165089524

About [4-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-sulfaniumylphosphoryl]oxypropoxymethyl]-2-[3-[4-[(2R,4S,5R)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxybutoxy-sulfaniumylphosphoryl]oxypropoxymethyl]-3-[6-[methoxy(sulfaniumyl)phosphoryl]oxyhexoxy]propoxy]propoxy]phosphoryl]sulfanium

[4-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-sulfaniumylphosphoryl]oxypropoxymethyl]-2-[3-[4-[(2R,4S,5R)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxybutoxy-sulfaniumylphosphoryl]oxypropoxymethyl]-3-[6-[methoxy(sulfaniumyl)phosphoryl]oxyhexoxy]propoxy]propoxy]phosphoryl]sulfanium (PubChem CID 165089524) has the molecular formula C56H115NO31P4S4+4 and a molecular weight of 1550.68 g/mol. Its IUPAC name is [4-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-sulfaniumylphosphoryl]oxypropoxymethyl]-2-[3-[4-[(2R,4S,5R)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxybutoxy-sulfaniumylphosphoryl]oxypropoxymethyl]-3-[6-[methoxy(sulfaniumyl)phosphoryl]oxyhexoxy]propoxy]propoxy]phosphoryl]sulfanium.

Molecular Properties

• Compound Name: [4-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-sulfaniumylphosphoryl]oxypropoxymethyl]-2-[3-[4-[(2R,4S,5R)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxybutoxy-sulfaniumylphosphoryl]oxypropoxymethyl]-3-[6-[methoxy(sulfaniumyl)phosphoryl]oxyhexoxy]propoxy]propoxy]phosphoryl]sulfanium
• PubChem CID: 165089524
• Molecular Formula: C56H115NO31P4S4+4
• Molecular Weight: 1550.68 g/mol
• Exact Mass: 1549.53
• IUPAC Name: [4-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-sulfaniumylphosphoryl]oxypropoxymethyl]-2-[3-[4-[(2R,4S,5R)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxybutoxy-sulfaniumylphosphoryl]oxypropoxymethyl]-3-[6-[methoxy(sulfaniumyl)phosphoryl]oxyhexoxy]propoxy]propoxy]phosphoryl]sulfanium
• SMILES: COP(=O)([SH2+])OCCCCCCOCC(COCCCOP(=O)([SH2+])OCCCCO[C@@H]1OC(CO)[C@H](C)[C@H](O)C1C)(COCCCOP(=O)([SH2+])OCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)COCCCOP(=O)([SH2+])OCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O
• InChI: InChI=1S/C56H111NO31P4S4/c1-40-44(33-58)86-53(41(2)48(40)62)76-23-10-13-27-80-90(68,94)83-30-16-20-73-37-56(36-72-19-8-6-7-9-26-79-89(67,93)71-5,38-74-21-17-31-84-91(69,95)81-28-14-11-24-77-54-42(3)49(63)50(64)45(34-59)87-54)39-75-22-18-32-85-92(70,96)82-29-15-12-25-78-55-47(57-43(4)61)52(66)51(65)46(35-60)88-55/h40-42,44-55,58-60,62-66H,6-39H2,1-5H3,(H,57,61)(H,67,93)(H,68,94)(H,69,95)(H,70,96)/p+4/t40-,41?,42?,44?,45?,46?,47?,48-,49+,50-,51-,52+,53+,54+,55+,56?,89?,90?,91?,92?/m0/s1
• InChIKey: WLUOROUIMMXBSH-ISSRYISJSA-R
• XLogP: 1.77
• TPSA: 425.36 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 57
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1550.68
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-sulfaniumylphosphoryl]oxypropoxymethyl]-2-[3-[4-[(2R,4S,5R)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxybutoxy-sulfaniumylphosphoryl]oxypropoxymethyl]-3-[6-[methoxy(sulfaniumyl)phosphoryl]oxyhexoxy]propoxy]propoxy]phosphoryl]sulfanium?

The IUPAC name of [4-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-sulfaniumylphosphoryl]oxypropoxymethyl]-2-[3-[4-[(2R,4S,5R)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxybutoxy-sulfaniumylphosphoryl]oxypropoxymethyl]-3-[6-[methoxy(sulfaniumyl)phosphoryl]oxyhexoxy]propoxy]propoxy]phosphoryl]sulfanium (CID 165089524) is [4-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-sulfaniumylphosphoryl]oxypropoxymethyl]-2-[3-[4-[(2R,4S,5R)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxybutoxy-sulfaniumylphosphoryl]oxypropoxymethyl]-3-[6-[methoxy(sulfaniumyl)phosphoryl]oxyhexoxy]propoxy]propoxy]phosphoryl]sulfanium.

What is the SMILES notation for [4-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-sulfaniumylphosphoryl]oxypropoxymethyl]-2-[3-[4-[(2R,4S,5R)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxybutoxy-sulfaniumylphosphoryl]oxypropoxymethyl]-3-[6-[methoxy(sulfaniumyl)phosphoryl]oxyhexoxy]propoxy]propoxy]phosphoryl]sulfanium?

The canonical SMILES for [4-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-sulfaniumylphosphoryl]oxypropoxymethyl]-2-[3-[4-[(2R,4S,5R)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxybutoxy-sulfaniumylphosphoryl]oxypropoxymethyl]-3-[6-[methoxy(sulfaniumyl)phosphoryl]oxyhexoxy]propoxy]propoxy]phosphoryl]sulfanium is COP(=O)([SH2+])OCCCCCCOCC(COCCCOP(=O)([SH2+])OCCCCO[C@@H]1OC(CO)[C@H](C)[C@H](O)C1C)(COCCCOP(=O)([SH2+])OCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)COCCCOP(=O)([SH2+])OCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O.

What is the InChIKey of [4-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-sulfaniumylphosphoryl]oxypropoxymethyl]-2-[3-[4-[(2R,4S,5R)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxybutoxy-sulfaniumylphosphoryl]oxypropoxymethyl]-3-[6-[methoxy(sulfaniumyl)phosphoryl]oxyhexoxy]propoxy]propoxy]phosphoryl]sulfanium?

The InChIKey is WLUOROUIMMXBSH-ISSRYISJSA-R. The full InChI is InChI=1S/C56H111NO31P4S4/c1-40-44(33-58)86-53(41(2)48(40)62)76-23-10-13-27-80-90(68,94)83-30-16-20-73-37-56(36-72-19-8-6-7-9-26-79-89(67,93)71-5,38-74-21-17-31-84-91(69,95)81-28-14-11-24-77-54-42(3)49(63)50(64)45(34-59)87-54)39-75-22-18-32-85-92(70,96)82-29-15-12-25-78-55-47(57-43(4)61)52(66)51(65)46(35-60)88-55/h40-42,44-55,58-60,62-66H,6-39H2,1-5H3,(H,57,61)(H,67,93)(H,68,94)(H,69,95)(H,70,96)/p+4/t40-,41?,42?,44?,45?,46?,47?,48-,49+,50-,51-,52+,53+,54+,55+,56?,89?,90?,91?,92?/m0/s1.

What are the key properties of [4-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-sulfaniumylphosphoryl]oxypropoxymethyl]-2-[3-[4-[(2R,4S,5R)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxybutoxy-sulfaniumylphosphoryl]oxypropoxymethyl]-3-[6-[methoxy(sulfaniumyl)phosphoryl]oxyhexoxy]propoxy]propoxy]phosphoryl]sulfanium?

[4-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-sulfaniumylphosphoryl]oxypropoxymethyl]-2-[3-[4-[(2R,4S,5R)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxybutoxy-sulfaniumylphosphoryl]oxypropoxymethyl]-3-[6-[methoxy(sulfaniumyl)phosphoryl]oxyhexoxy]propoxy]propoxy]phosphoryl]sulfanium has a molecular weight of 1550.68 g/mol, XLogP of 1.77, 57 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy-[3-[2-[3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutoxy-sulfaniumylphosphoryl]oxypropoxymethyl]-2-[3-[4-[(2R,4S,5R)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxybutoxy-sulfaniumylphosphoryl]oxypropoxymethyl]-3-[6-[methoxy(sulfaniumyl)phosphoryl]oxyhexoxy]propoxy]propoxy]phosphoryl]sulfanium is sourced from PubChem (CID 165089524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).