butyl-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphinic acid

C9H19O7P — CID 102251717

IUPACbutyl-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphinic acid
SMILESCCCCP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H19O7P/c1-2-3-4-17(13,14)16-9-8(12)7(11)6(5-10)15-9/h6-12H,2-5H2,1H3,(H,13,14)/t6-,7-,8-,9-/m1/s1
InChIKeyBZOXMWUHXGJIBT-FNCVBFRFSA-N
MW270.22 g/mol
LogP-0.57
Rot. Bonds6

About butyl-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphinic acid

butyl-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphinic acid (PubChem CID 102251717) has the molecular formula C9H19O7P and a molecular weight of 270.22 g/mol. Its IUPAC name is butyl-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphinic acid.

Molecular Properties

Compound Namebutyl-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphinic acid
PubChem CID102251717
Molecular FormulaC9H19O7P
Molecular Weight270.22 g/mol
Exact Mass270.09
IUPAC Namebutyl-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphinic acid
SMILESCCCCP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H19O7P/c1-2-3-4-17(13,14)16-9-8(12)7(11)6(5-10)15-9/h6-12H,2-5H2,1H3,(H,13,14)/t6-,7-,8-,9-/m1/s1
InChIKeyBZOXMWUHXGJIBT-FNCVBFRFSA-N
XLogP-0.57
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.22
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-ethylphosphinic acid
CID 90691668
[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-ethylphosphinic acid
CID 11492451
dibutyl [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 151990237
[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
CID 134857855
[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 67794900
[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 58434201
[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 12773693
tris[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate
CID 22137230
tris[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 67063061
tris[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 70126079
[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate
CID 20849130
[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] diphosphono phosphate
CID 87650480

Frequently Asked Questions

What is the IUPAC name of butyl-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphinic acid?
The IUPAC name of butyl-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphinic acid (CID 102251717) is butyl-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphinic acid.
What is the SMILES notation for butyl-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphinic acid?
The canonical SMILES for butyl-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphinic acid is CCCCP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of butyl-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphinic acid?
The InChIKey is BZOXMWUHXGJIBT-FNCVBFRFSA-N. The full InChI is InChI=1S/C9H19O7P/c1-2-3-4-17(13,14)16-9-8(12)7(11)6(5-10)15-9/h6-12H,2-5H2,1H3,(H,13,14)/t6-,7-,8-,9-/m1/s1.
What are the key properties of butyl-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphinic acid?
butyl-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphinic acid has a molecular weight of 270.22 g/mol, XLogP of -0.57, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphosphinic acid is sourced from PubChem (CID 102251717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).