[20-(hydroxyamino)-20-oxoicosyl] dihydrogen phosphate

C20H42NO6P — CID 87682987

IUPAC[20-(hydroxyamino)-20-oxoicosyl] dihydrogen phosphate
SMILESO=C(CCCCCCCCCCCCCCCCCCCOP(=O)(O)O)NO
InChIInChI=1S/C20H42NO6P/c22-20(21-23)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-27-28(24,25)26/h23H,1-19H2,(H,21,22)(H2,24,25,26)
InChIKeyUIXYYYHBMLNHQA-UHFFFAOYSA-N
MW423.53 g/mol
LogP5.62
Rot. Bonds21

About [20-(hydroxyamino)-20-oxoicosyl] dihydrogen phosphate

[20-(hydroxyamino)-20-oxoicosyl] dihydrogen phosphate (PubChem CID 87682987) has the molecular formula C20H42NO6P and a molecular weight of 423.53 g/mol. Its IUPAC name is [20-(hydroxyamino)-20-oxoicosyl] dihydrogen phosphate.

Molecular Properties

Compound Name[20-(hydroxyamino)-20-oxoicosyl] dihydrogen phosphate
PubChem CID87682987
Molecular FormulaC20H42NO6P
Molecular Weight423.53 g/mol
Exact Mass423.27
IUPAC Name[20-(hydroxyamino)-20-oxoicosyl] dihydrogen phosphate
SMILESO=C(CCCCCCCCCCCCCCCCCCCOP(=O)(O)O)NO
InChIInChI=1S/C20H42NO6P/c22-20(21-23)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-27-28(24,25)26/h23H,1-19H2,(H,21,22)(H2,24,25,26)
InChIKeyUIXYYYHBMLNHQA-UHFFFAOYSA-N
XLogP5.62
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.53
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [20-(hydroxyamino)-20-oxoicosyl] dihydrogen phosphate?
The IUPAC name of [20-(hydroxyamino)-20-oxoicosyl] dihydrogen phosphate (CID 87682987) is [20-(hydroxyamino)-20-oxoicosyl] dihydrogen phosphate.
What is the SMILES notation for [20-(hydroxyamino)-20-oxoicosyl] dihydrogen phosphate?
The canonical SMILES for [20-(hydroxyamino)-20-oxoicosyl] dihydrogen phosphate is O=C(CCCCCCCCCCCCCCCCCCCOP(=O)(O)O)NO.
What is the InChIKey of [20-(hydroxyamino)-20-oxoicosyl] dihydrogen phosphate?
The InChIKey is UIXYYYHBMLNHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42NO6P/c22-20(21-23)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-27-28(24,25)26/h23H,1-19H2,(H,21,22)(H2,24,25,26).
What are the key properties of [20-(hydroxyamino)-20-oxoicosyl] dihydrogen phosphate?
[20-(hydroxyamino)-20-oxoicosyl] dihydrogen phosphate has a molecular weight of 423.53 g/mol, XLogP of 5.62, 21 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [20-(hydroxyamino)-20-oxoicosyl] dihydrogen phosphate is sourced from PubChem (CID 87682987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).