fluoro 6-[3-[2-oxo-2-[2-[2-[2-(2-phosphonooxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]sulfanylpropanoylamino]hexyl hydrogen phosphate

C19H39FN2O13P2S — CID 153387086

About fluoro 6-[3-[2-oxo-2-[2-[2-[2-(2-phosphonooxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]sulfanylpropanoylamino]hexyl hydrogen phosphate

fluoro 6-[3-[2-oxo-2-[2-[2-[2-(2-phosphonooxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]sulfanylpropanoylamino]hexyl hydrogen phosphate (PubChem CID 153387086) has the molecular formula C19H39FN2O13P2S and a molecular weight of 616.53 g/mol. Its IUPAC name is fluoro 6-[3-[2-oxo-2-[2-[2-[2-(2-phosphonooxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]sulfanylpropanoylamino]hexyl hydrogen phosphate.

Molecular Properties

• Compound Name: fluoro 6-[3-[2-oxo-2-[2-[2-[2-(2-phosphonooxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]sulfanylpropanoylamino]hexyl hydrogen phosphate
• PubChem CID: 153387086
• Molecular Formula: C19H39FN2O13P2S
• Molecular Weight: 616.53 g/mol
• Exact Mass: 616.16
• IUPAC Name: fluoro 6-[3-[2-oxo-2-[2-[2-[2-(2-phosphonooxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]sulfanylpropanoylamino]hexyl hydrogen phosphate
• SMILES: O=C(CCSCC(=O)NCCOCCOCCOCCOP(=O)(O)O)NCCCCCCOP(=O)(O)OF
• InChI: InChI=1S/C19H39FN2O13P2S/c20-35-37(28,29)34-8-4-2-1-3-6-21-18(23)5-16-38-17-19(24)22-7-9-30-10-11-31-12-13-32-14-15-33-36(25,26)27/h1-17H2,(H,21,23)(H,22,24)(H,28,29)(H2,25,26,27)
• InChIKey: REAOPKDFNNOFCA-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 208.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.53
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 fluoro 6-[3-[2-oxo-2-[2-[2-[2-(2-phosphonooxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]sulfanylpropanoylamino]hexyl hydrogen phosphate?

The IUPAC name of fluoro 6-[3-[2-oxo-2-[2-[2-[2-(2-phosphonooxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]sulfanylpropanoylamino]hexyl hydrogen phosphate (CID 153387086) is fluoro 6-[3-[2-oxo-2-[2-[2-[2-(2-phosphonooxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]sulfanylpropanoylamino]hexyl hydrogen phosphate.

What is the SMILES notation for fluoro 6-[3-[2-oxo-2-[2-[2-[2-(2-phosphonooxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]sulfanylpropanoylamino]hexyl hydrogen phosphate?

The canonical SMILES for fluoro 6-[3-[2-oxo-2-[2-[2-[2-(2-phosphonooxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]sulfanylpropanoylamino]hexyl hydrogen phosphate is O=C(CCSCC(=O)NCCOCCOCCOCCOP(=O)(O)O)NCCCCCCOP(=O)(O)OF.

What is the InChIKey of fluoro 6-[3-[2-oxo-2-[2-[2-[2-(2-phosphonooxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]sulfanylpropanoylamino]hexyl hydrogen phosphate?

The InChIKey is REAOPKDFNNOFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39FN2O13P2S/c20-35-37(28,29)34-8-4-2-1-3-6-21-18(23)5-16-38-17-19(24)22-7-9-30-10-11-31-12-13-32-14-15-33-36(25,26)27/h1-17H2,(H,21,23)(H,22,24)(H,28,29)(H2,25,26,27).

What are the key properties of fluoro 6-[3-[2-oxo-2-[2-[2-[2-(2-phosphonooxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]sulfanylpropanoylamino]hexyl hydrogen phosphate?

fluoro 6-[3-[2-oxo-2-[2-[2-[2-(2-phosphonooxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]sulfanylpropanoylamino]hexyl hydrogen phosphate has a molecular weight of 616.53 g/mol, XLogP of 1.08, 27 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for fluoro 6-[3-[2-oxo-2-[2-[2-[2-(2-phosphonooxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]sulfanylpropanoylamino]hexyl hydrogen phosphate is sourced from PubChem (CID 153387086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).