[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-oxido-oxophosphanium

C37H64N4O21P2 — CID 159025722

About [(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-oxido-oxophosphanium

[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-oxido-oxophosphanium (PubChem CID 159025722) has the molecular formula C37H64N4O21P2 and a molecular weight of 962.87 g/mol. Its IUPAC name is [(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-oxido-oxophosphanium.

Molecular Properties

• Compound Name: [(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-oxido-oxophosphanium
• PubChem CID: 159025722
• Molecular Formula: C37H64N4O21P2
• Molecular Weight: 962.87 g/mol
• Exact Mass: 962.35
• IUPAC Name: [(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-oxido-oxophosphanium
• SMILES: CC(=O)NC1C(OCCCCC(=O)N2C[C@H](C)C[C@H]2COP(=O)(O)O[C@@H]2C[C@@H](CO[P+](=O)[O-])N(C(=O)CCCCOC3OC(CO)C(O)C(O)C3NC(C)=O)C2)OC(CO)C(O)C1O
• InChI: InChI=1S/C37H64N4O21P2/c1-20-12-23(40(14-20)28(46)8-4-6-10-56-36-30(38-21(2)44)34(50)32(48)26(16-42)60-36)19-59-64(54,55)62-25-13-24(18-58-63(52)53)41(15-25)29(47)9-5-7-11-57-37-31(39-22(3)45)35(51)33(49)27(17-43)61-37/h20,23-27,30-37,42-43,48-51H,4-19H2,1-3H3,(H,38,44)(H,39,45)(H,54,55)/t20-,23+,24+,25-,26?,27?,30?,31?,32?,33?,34?,35?,36?,37?/m1/s1
• InChIKey: RWWQZDVZBIBUPL-SJRCWDEGSA-N
• XLogP: -3.38
• TPSA: 362.24 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.87
LogP ≤ 5	-3.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

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 [(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-oxido-oxophosphanium?

The IUPAC name of [(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-oxido-oxophosphanium (CID 159025722) is [(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-oxido-oxophosphanium.

What is the SMILES notation for [(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-oxido-oxophosphanium?

The canonical SMILES for [(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-oxido-oxophosphanium is CC(=O)NC1C(OCCCCC(=O)N2C[C@H](C)C[C@H]2COP(=O)(O)O[C@@H]2C[C@@H](CO[P+](=O)[O-])N(C(=O)CCCCOC3OC(CO)C(O)C(O)C3NC(C)=O)C2)OC(CO)C(O)C1O.

What is the InChIKey of [(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-oxido-oxophosphanium?

The InChIKey is RWWQZDVZBIBUPL-SJRCWDEGSA-N. The full InChI is InChI=1S/C37H64N4O21P2/c1-20-12-23(40(14-20)28(46)8-4-6-10-56-36-30(38-21(2)44)34(50)32(48)26(16-42)60-36)19-59-64(54,55)62-25-13-24(18-58-63(52)53)41(15-25)29(47)9-5-7-11-57-37-31(39-22(3)45)35(51)33(49)27(17-43)61-37/h20,23-27,30-37,42-43,48-51H,4-19H2,1-3H3,(H,38,44)(H,39,45)(H,54,55)/t20-,23+,24+,25-,26?,27?,30?,31?,32?,33?,34?,35?,36?,37?/m1/s1.

What are the key properties of [(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-oxido-oxophosphanium?

[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-oxido-oxophosphanium has a molecular weight of 962.87 g/mol, XLogP of -3.38, 24 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-4-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-oxido-oxophosphanium is sourced from PubChem (CID 159025722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).