[(2R,3R)-1,2,3,4-tetrahydroxy-3-methylbutyl]phosphonic acid

C5H13O7P — CID 175270722

IUPAC[(2R,3R)-1,2,3,4-tetrahydroxy-3-methylbutyl]phosphonic acid
SMILESC[C@@](O)(CO)[C@@H](O)C(O)P(=O)(O)O
InChIInChI=1S/C5H13O7P/c1-5(9,2-6)3(7)4(8)13(10,11)12/h3-4,6-9H,2H2,1H3,(H2,10,11,12)/t3-,4?,5+/m0/s1
InChIKeyYKFWOLABUZOHPV-LJJLCWGRSA-N
MW216.13 g/mol
LogP-2.41
Rot. Bonds4

About [(2R,3R)-1,2,3,4-tetrahydroxy-3-methylbutyl]phosphonic acid

[(2R,3R)-1,2,3,4-tetrahydroxy-3-methylbutyl]phosphonic acid (PubChem CID 175270722) has the molecular formula C5H13O7P and a molecular weight of 216.13 g/mol. Its IUPAC name is [(2R,3R)-1,2,3,4-tetrahydroxy-3-methylbutyl]phosphonic acid.

Molecular Properties

Compound Name[(2R,3R)-1,2,3,4-tetrahydroxy-3-methylbutyl]phosphonic acid
PubChem CID175270722
Molecular FormulaC5H13O7P
Molecular Weight216.13 g/mol
Exact Mass216.04
IUPAC Name[(2R,3R)-1,2,3,4-tetrahydroxy-3-methylbutyl]phosphonic acid
SMILESC[C@@](O)(CO)[C@@H](O)C(O)P(=O)(O)O
InChIInChI=1S/C5H13O7P/c1-5(9,2-6)3(7)4(8)13(10,11)12/h3-4,6-9H,2H2,1H3,(H2,10,11,12)/t3-,4?,5+/m0/s1
InChIKeyYKFWOLABUZOHPV-LJJLCWGRSA-N
XLogP-2.41
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500216.13
LogP ≤ 5-2.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1,2,3,4-tetrahydroxy-3-methylbutyl]phosphonic acid?
The IUPAC name of [(2R,3R)-1,2,3,4-tetrahydroxy-3-methylbutyl]phosphonic acid (CID 175270722) is [(2R,3R)-1,2,3,4-tetrahydroxy-3-methylbutyl]phosphonic acid.
What is the SMILES notation for [(2R,3R)-1,2,3,4-tetrahydroxy-3-methylbutyl]phosphonic acid?
The canonical SMILES for [(2R,3R)-1,2,3,4-tetrahydroxy-3-methylbutyl]phosphonic acid is C[C@@](O)(CO)[C@@H](O)C(O)P(=O)(O)O.
What is the InChIKey of [(2R,3R)-1,2,3,4-tetrahydroxy-3-methylbutyl]phosphonic acid?
The InChIKey is YKFWOLABUZOHPV-LJJLCWGRSA-N. The full InChI is InChI=1S/C5H13O7P/c1-5(9,2-6)3(7)4(8)13(10,11)12/h3-4,6-9H,2H2,1H3,(H2,10,11,12)/t3-,4?,5+/m0/s1.
What are the key properties of [(2R,3R)-1,2,3,4-tetrahydroxy-3-methylbutyl]phosphonic acid?
[(2R,3R)-1,2,3,4-tetrahydroxy-3-methylbutyl]phosphonic acid has a molecular weight of 216.13 g/mol, XLogP of -2.41, 4 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-1,2,3,4-tetrahydroxy-3-methylbutyl]phosphonic acid is sourced from PubChem (CID 175270722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).