[difluoro-[hydroxy-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]methyl]phosphonic acid

C7H14F2O11P2 — CID 91337595

IUPAC[difluoro-[hydroxy-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]methyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)P(=O)(O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C7H14F2O11P2/c8-7(9,21(14,15)16)22(17,18)20-6-5(13)4(12)3(11)2(1-10)19-6/h2-6,10-13H,1H2,(H,17,18)(H2,14,15,16)/t2-,3-,4+,5+,6?/m1/s1
InChIKeyWIGYSQKNURNJFP-QTVWNMPRSA-N
MW374.12 g/mol
LogP-2.28
Rot. Bonds5

About [difluoro-[hydroxy-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]methyl]phosphonic acid

[difluoro-[hydroxy-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]methyl]phosphonic acid (PubChem CID 91337595) has the molecular formula C7H14F2O11P2 and a molecular weight of 374.12 g/mol. Its IUPAC name is [difluoro-[hydroxy-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]methyl]phosphonic acid.

Molecular Properties

Compound Name[difluoro-[hydroxy-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]methyl]phosphonic acid
PubChem CID91337595
Molecular FormulaC7H14F2O11P2
Molecular Weight374.12 g/mol
Exact Mass374.00
IUPAC Name[difluoro-[hydroxy-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]methyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)P(=O)(O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C7H14F2O11P2/c8-7(9,21(14,15)16)22(17,18)20-6-5(13)4(12)3(11)2(1-10)19-6/h2-6,10-13H,1H2,(H,17,18)(H2,14,15,16)/t2-,3-,4+,5+,6?/m1/s1
InChIKeyWIGYSQKNURNJFP-QTVWNMPRSA-N
XLogP-2.28
TPSA194.21 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.12
LogP ≤ 5-2.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
CID 134857855
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
tris[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate
CID 22137230
sodium [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 23716114
[(2R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 134692034
disodium;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 163203406
disodium;[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 67062915
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 23421196

Frequently Asked Questions

What is the IUPAC name of [difluoro-[hydroxy-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]methyl]phosphonic acid?
The IUPAC name of [difluoro-[hydroxy-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]methyl]phosphonic acid (CID 91337595) is [difluoro-[hydroxy-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]methyl]phosphonic acid.
What is the SMILES notation for [difluoro-[hydroxy-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]methyl]phosphonic acid?
The canonical SMILES for [difluoro-[hydroxy-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]methyl]phosphonic acid is O=P(O)(O)C(F)(F)P(=O)(O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of [difluoro-[hydroxy-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]methyl]phosphonic acid?
The InChIKey is WIGYSQKNURNJFP-QTVWNMPRSA-N. The full InChI is InChI=1S/C7H14F2O11P2/c8-7(9,21(14,15)16)22(17,18)20-6-5(13)4(12)3(11)2(1-10)19-6/h2-6,10-13H,1H2,(H,17,18)(H2,14,15,16)/t2-,3-,4+,5+,6?/m1/s1.
What are the key properties of [difluoro-[hydroxy-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]methyl]phosphonic acid?
[difluoro-[hydroxy-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]methyl]phosphonic acid has a molecular weight of 374.12 g/mol, XLogP of -2.28, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[hydroxy-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]methyl]phosphonic acid is sourced from PubChem (CID 91337595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).