[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-difluoromethyl]phosphonic acid

C6H12F2NO6P — CID 11536260

IUPAC[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)[C@@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H12F2NO6P/c7-6(8,16(13,14)15)5-4(12)3(11)2(1-10)9-5/h2-5,9-12H,1H2,(H2,13,14,15)/t2-,3-,4+,5-/m1/s1
InChIKeyCFXZKSMPFWWUFS-SQOUGZDYSA-N
MW263.13 g/mol
LogP-2.19
Rot. Bonds3

About [[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-difluoromethyl]phosphonic acid

[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 11536260) has the molecular formula C6H12F2NO6P and a molecular weight of 263.13 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-difluoromethyl]phosphonic acid
PubChem CID11536260
Molecular FormulaC6H12F2NO6P
Molecular Weight263.13 g/mol
Exact Mass263.04
IUPAC Name[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)[C@@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H12F2NO6P/c7-6(8,16(13,14)15)5-4(12)3(11)2(1-10)9-5/h2-5,9-12H,1H2,(H2,13,14,15)/t2-,3-,4+,5-/m1/s1
InChIKeyCFXZKSMPFWWUFS-SQOUGZDYSA-N
XLogP-2.19
TPSA130.25 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.13
LogP ≤ 5-2.19
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,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-difluoromethyl]phosphonic acid (CID 11536260) is [[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)[C@@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is CFXZKSMPFWWUFS-SQOUGZDYSA-N. The full InChI is InChI=1S/C6H12F2NO6P/c7-6(8,16(13,14)15)5-4(12)3(11)2(1-10)9-5/h2-5,9-12H,1H2,(H2,13,14,15)/t2-,3-,4+,5-/m1/s1.
What are the key properties of [[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-difluoromethyl]phosphonic acid?
[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 263.13 g/mol, XLogP of -2.19, 3 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 11536260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).