2-oxabicyclo[1.1.0]butan-4-yl dihydrogen phosphate

C3H5O5P — CID 118933122

IUPAC2-oxabicyclo[1.1.0]butan-4-yl dihydrogen phosphate
SMILESO=P(O)(O)OC1C2OC21
InChIInChI=1S/C3H5O5P/c4-9(5,6)8-3-1-2(3)7-1/h1-3H,(H2,4,5,6)
InChIKeyDKILLKNRGXWTHB-UHFFFAOYSA-N
MW152.04 g/mol
LogP-0.75
Rot. Bonds2

About 2-oxabicyclo[1.1.0]butan-4-yl dihydrogen phosphate

2-oxabicyclo[1.1.0]butan-4-yl dihydrogen phosphate (PubChem CID 118933122) has the molecular formula C3H5O5P and a molecular weight of 152.04 g/mol. Its IUPAC name is 2-oxabicyclo[1.1.0]butan-4-yl dihydrogen phosphate.

Molecular Properties

Compound Name2-oxabicyclo[1.1.0]butan-4-yl dihydrogen phosphate
PubChem CID118933122
Molecular FormulaC3H5O5P
Molecular Weight152.04 g/mol
Exact Mass151.99
IUPAC Name2-oxabicyclo[1.1.0]butan-4-yl dihydrogen phosphate
SMILESO=P(O)(O)OC1C2OC21
InChIInChI=1S/C3H5O5P/c4-9(5,6)8-3-1-2(3)7-1/h1-3H,(H2,4,5,6)
InChIKeyDKILLKNRGXWTHB-UHFFFAOYSA-N
XLogP-0.75
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.04
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate;phosphane
CID 87060873
Phytic acid dimagnesium tetrapotassium salt, ~95%
CID 71308444
(2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl) dihydrogen phosphate
CID 477
[(2S,5S)-2,3-dihydroxy-6-oxabicyclo[3.1.1]heptan-7-yl] dihydrogen phosphate
CID 130980003
[(1R,2R,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
CID 11762822
[(3S,5R)-3,5-diphosphonooxyoxan-4-yl] dihydrogen phosphate
CID 141242821
[(1R,2S,4R,5R)-3-amino-2,4,5,6-tetraphosphonooxycyclohexyl] dihydrogen phosphate
CID 10907989
[(1R,2S,3S,4R,5S,6R)-2,3-dimethyl-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
CID 129040517
[(1S,3R,4R,6R)-3-[hydroxy(phosphonooxy)phosphoryl]oxy-2,4,5,6-tetraphosphonooxycyclohexyl] phosphono hydrogen phosphate
CID 45479489
dipotassium;[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphate
CID 22838972
[(2R,3S,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 22884854
[(3R,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 69108412

Frequently Asked Questions

What is the IUPAC name of 2-oxabicyclo[1.1.0]butan-4-yl dihydrogen phosphate?
The IUPAC name of 2-oxabicyclo[1.1.0]butan-4-yl dihydrogen phosphate (CID 118933122) is 2-oxabicyclo[1.1.0]butan-4-yl dihydrogen phosphate.
What is the SMILES notation for 2-oxabicyclo[1.1.0]butan-4-yl dihydrogen phosphate?
The canonical SMILES for 2-oxabicyclo[1.1.0]butan-4-yl dihydrogen phosphate is O=P(O)(O)OC1C2OC21.
What is the InChIKey of 2-oxabicyclo[1.1.0]butan-4-yl dihydrogen phosphate?
The InChIKey is DKILLKNRGXWTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5O5P/c4-9(5,6)8-3-1-2(3)7-1/h1-3H,(H2,4,5,6).
What are the key properties of 2-oxabicyclo[1.1.0]butan-4-yl dihydrogen phosphate?
2-oxabicyclo[1.1.0]butan-4-yl dihydrogen phosphate has a molecular weight of 152.04 g/mol, XLogP of -0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxabicyclo[1.1.0]butan-4-yl dihydrogen phosphate is sourced from PubChem (CID 118933122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).