[2-acetyloxy-3-[hydroxy-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]phosphoryl]oxypropyl] acetate

C17H25N2O9PS2 — CID 143952246

IUPAC[2-acetyloxy-3-[hydroxy-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]phosphoryl]oxypropyl] acetate
SMILESCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCSSc1ccccn1)OC(C)=O
InChIInChI=1S/C17H25N2O9PS2/c1-13(20)25-11-15(28-14(2)21)12-27-29(23,24)26-9-8-18-16(22)6-10-30-31-17-5-3-4-7-19-17/h3-5,7,15H,6,8-12H2,1-2H3,(H,18,22)(H,23,24)
InChIKeyFUNRXFKGIANMCS-UHFFFAOYSA-N
MW496.50 g/mol
LogP1.96
Rot. Bonds15

About [2-acetyloxy-3-[hydroxy-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]phosphoryl]oxypropyl] acetate

[2-acetyloxy-3-[hydroxy-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]phosphoryl]oxypropyl] acetate (PubChem CID 143952246) has the molecular formula C17H25N2O9PS2 and a molecular weight of 496.50 g/mol. Its IUPAC name is [2-acetyloxy-3-[hydroxy-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]phosphoryl]oxypropyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-[hydroxy-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]phosphoryl]oxypropyl] acetate
PubChem CID143952246
Molecular FormulaC17H25N2O9PS2
Molecular Weight496.50 g/mol
Exact Mass496.07
IUPAC Name[2-acetyloxy-3-[hydroxy-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]phosphoryl]oxypropyl] acetate
SMILESCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCSSc1ccccn1)OC(C)=O
InChIInChI=1S/C17H25N2O9PS2/c1-13(20)25-11-15(28-14(2)21)12-27-29(23,24)26-9-8-18-16(22)6-10-30-31-17-5-3-4-7-19-17/h3-5,7,15H,6,8-12H2,1-2H3,(H,18,22)(H,23,24)
InChIKeyFUNRXFKGIANMCS-UHFFFAOYSA-N
XLogP1.96
TPSA150.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.50
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[hydroxy-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]phosphoryl]oxypropyl] acetate?
The IUPAC name of [2-acetyloxy-3-[hydroxy-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]phosphoryl]oxypropyl] acetate (CID 143952246) is [2-acetyloxy-3-[hydroxy-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]phosphoryl]oxypropyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-[hydroxy-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]phosphoryl]oxypropyl] acetate?
The canonical SMILES for [2-acetyloxy-3-[hydroxy-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]phosphoryl]oxypropyl] acetate is CC(=O)OCC(COP(=O)(O)OCCNC(=O)CCSSc1ccccn1)OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-[hydroxy-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]phosphoryl]oxypropyl] acetate?
The InChIKey is FUNRXFKGIANMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N2O9PS2/c1-13(20)25-11-15(28-14(2)21)12-27-29(23,24)26-9-8-18-16(22)6-10-30-31-17-5-3-4-7-19-17/h3-5,7,15H,6,8-12H2,1-2H3,(H,18,22)(H,23,24).
What are the key properties of [2-acetyloxy-3-[hydroxy-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]phosphoryl]oxypropyl] acetate?
[2-acetyloxy-3-[hydroxy-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]phosphoryl]oxypropyl] acetate has a molecular weight of 496.50 g/mol, XLogP of 1.96, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[hydroxy-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]phosphoryl]oxypropyl] acetate is sourced from PubChem (CID 143952246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).