[(3R,5S)-1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-5-propan-2-ylpyrrolidin-3-yl] methyl hydrogen phosphate

C21H39N2O11P — CID 139477663

About [(3R,5S)-1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-5-propan-2-ylpyrrolidin-3-yl] methyl hydrogen phosphate

[(3R,5S)-1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-5-propan-2-ylpyrrolidin-3-yl] methyl hydrogen phosphate (PubChem CID 139477663) has the molecular formula C21H39N2O11P and a molecular weight of 526.52 g/mol. Its IUPAC name is [(3R,5S)-1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-5-propan-2-ylpyrrolidin-3-yl] methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-5-propan-2-ylpyrrolidin-3-yl] methyl hydrogen phosphate
• PubChem CID: 139477663
• Molecular Formula: C21H39N2O11P
• Molecular Weight: 526.52 g/mol
• Exact Mass: 526.23
• IUPAC Name: [(3R,5S)-1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-5-propan-2-ylpyrrolidin-3-yl] methyl hydrogen phosphate
• SMILES: COP(=O)(O)O[C@@H]1C[C@@H](C(C)C)N(C(=O)CCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)C1
• InChI: InChI=1S/C21H39N2O11P/c1-12(2)15-9-14(34-35(29,30)31-4)10-23(15)17(26)7-5-6-8-32-21-18(22-13(3)25)20(28)19(27)16(11-24)33-21/h12,14-16,18-21,24,27-28H,5-11H2,1-4H3,(H,22,25)(H,29,30)/t14-,15+,16-,18-,19+,20-,21-/m1/s1
• InChIKey: PNQPATZUQDFGJM-HYCSIWNGSA-N
• XLogP: -0.49
• TPSA: 184.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.52
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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 [(3R,5S)-1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-5-propan-2-ylpyrrolidin-3-yl] methyl hydrogen phosphate?

The IUPAC name of [(3R,5S)-1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-5-propan-2-ylpyrrolidin-3-yl] methyl hydrogen phosphate (CID 139477663) is [(3R,5S)-1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-5-propan-2-ylpyrrolidin-3-yl] methyl hydrogen phosphate.

What is the SMILES notation for [(3R,5S)-1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-5-propan-2-ylpyrrolidin-3-yl] methyl hydrogen phosphate?

The canonical SMILES for [(3R,5S)-1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-5-propan-2-ylpyrrolidin-3-yl] methyl hydrogen phosphate is COP(=O)(O)O[C@@H]1C[C@@H](C(C)C)N(C(=O)CCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)C1.

What is the InChIKey of [(3R,5S)-1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-5-propan-2-ylpyrrolidin-3-yl] methyl hydrogen phosphate?

The InChIKey is PNQPATZUQDFGJM-HYCSIWNGSA-N. The full InChI is InChI=1S/C21H39N2O11P/c1-12(2)15-9-14(34-35(29,30)31-4)10-23(15)17(26)7-5-6-8-32-21-18(22-13(3)25)20(28)19(27)16(11-24)33-21/h12,14-16,18-21,24,27-28H,5-11H2,1-4H3,(H,22,25)(H,29,30)/t14-,15+,16-,18-,19+,20-,21-/m1/s1.

What are the key properties of [(3R,5S)-1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-5-propan-2-ylpyrrolidin-3-yl] methyl hydrogen phosphate?

[(3R,5S)-1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-5-propan-2-ylpyrrolidin-3-yl] methyl hydrogen phosphate has a molecular weight of 526.52 g/mol, XLogP of -0.49, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]-5-propan-2-ylpyrrolidin-3-yl] methyl hydrogen phosphate is sourced from PubChem (CID 139477663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).