[(2S,3R)-2-amino-3-hydroxyoctadecyl] dihydrogen phosphate

C18H40NO5P — CID 644260

IUPAC[(2S,3R)-2-amino-3-hydroxyoctadecyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O)O
InChIInChI=1S/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/t17-,18+/m0/s1
InChIKeyYHEDRJPUIRMZMP-ZWKOTPCHSA-N
MW381.49 g/mol
LogP4.27
Rot. Bonds18

About [(2S,3R)-2-amino-3-hydroxyoctadecyl] dihydrogen phosphate

[(2S,3R)-2-amino-3-hydroxyoctadecyl] dihydrogen phosphate (PubChem CID 644260) has the molecular formula C18H40NO5P and a molecular weight of 381.49 g/mol. Its IUPAC name is [(2S,3R)-2-amino-3-hydroxyoctadecyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3R)-2-amino-3-hydroxyoctadecyl] dihydrogen phosphate
PubChem CID644260
Molecular FormulaC18H40NO5P
Molecular Weight381.49 g/mol
Exact Mass381.26
IUPAC Name[(2S,3R)-2-amino-3-hydroxyoctadecyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O)O
InChIInChI=1S/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/t17-,18+/m0/s1
InChIKeyYHEDRJPUIRMZMP-ZWKOTPCHSA-N
XLogP4.27
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-amino-3-hydroxyoctadecyl] dihydrogen phosphate?
The IUPAC name of [(2S,3R)-2-amino-3-hydroxyoctadecyl] dihydrogen phosphate (CID 644260) is [(2S,3R)-2-amino-3-hydroxyoctadecyl] dihydrogen phosphate.
What is the SMILES notation for [(2S,3R)-2-amino-3-hydroxyoctadecyl] dihydrogen phosphate?
The canonical SMILES for [(2S,3R)-2-amino-3-hydroxyoctadecyl] dihydrogen phosphate is CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O)O.
What is the InChIKey of [(2S,3R)-2-amino-3-hydroxyoctadecyl] dihydrogen phosphate?
The InChIKey is YHEDRJPUIRMZMP-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/t17-,18+/m0/s1.
What are the key properties of [(2S,3R)-2-amino-3-hydroxyoctadecyl] dihydrogen phosphate?
[(2S,3R)-2-amino-3-hydroxyoctadecyl] dihydrogen phosphate has a molecular weight of 381.49 g/mol, XLogP of 4.27, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-amino-3-hydroxyoctadecyl] dihydrogen phosphate is sourced from PubChem (CID 644260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).