[(2R,3S,5R)-5-(2,4-difluoro-5-methylphenyl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

C12H15F2O6P — CID 46937086

IUPAC[(2R,3S,5R)-5-(2,4-difluoro-5-methylphenyl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCc1cc([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(F)cc1F
InChIInChI=1S/C12H15F2O6P/c1-6-2-7(9(14)3-8(6)13)11-4-10(15)12(20-11)5-19-21(16,17)18/h2-3,10-12,15H,4-5H2,1H3,(H2,16,17,18)/t10-,11+,12+/m0/s1
InChIKeyNMMWBGNJJMNAIJ-QJPTWQEYSA-N
MW324.22 g/mol
LogP1.57
Rot. Bonds4

About [(2R,3S,5R)-5-(2,4-difluoro-5-methylphenyl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,5R)-5-(2,4-difluoro-5-methylphenyl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 46937086) has the molecular formula C12H15F2O6P and a molecular weight of 324.22 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(2,4-difluoro-5-methylphenyl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(2,4-difluoro-5-methylphenyl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID46937086
Molecular FormulaC12H15F2O6P
Molecular Weight324.22 g/mol
Exact Mass324.06
IUPAC Name[(2R,3S,5R)-5-(2,4-difluoro-5-methylphenyl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCc1cc([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(F)cc1F
InChIInChI=1S/C12H15F2O6P/c1-6-2-7(9(14)3-8(6)13)11-4-10(15)12(20-11)5-19-21(16,17)18/h2-3,10-12,15H,4-5H2,1H3,(H2,16,17,18)/t10-,11+,12+/m0/s1
InChIKeyNMMWBGNJJMNAIJ-QJPTWQEYSA-N
XLogP1.57
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

D-Ribitol, 1,4-anhydro-1-C-phenyl-, (1S)-
CID 5271317
Phenyl C-2'-deoxyribosyl nucleoside
CID 125255
(2R,3S,5R)-5-[2,4-difluoro-5-(trifluoromethyl)phenyl]-2-(hydroxymethyl)tetrahydrofuran-3-ol
CID 502242
2,4-Difluoro-5-[(1,3-dihydroxy-2-propoxy)methyl]toluene
CID 485345
1,4-Anhydro-2-deoxy-1-C-(2,4-difluorophenyl)-D-erythro-pentitol, (1R)-
CID 502234
(2R,3S,5R)-5-(2,4-difluoro-5-methyl-phenyl)-2-(hydroxymethyl)tetrahydrofuran-3-ol
CID 502235
(2R,3S,5R)-2-(hydroxymethyl)-5-(2,4,5-trifluorophenyl)tetrahydrofuran-3-ol
CID 502236
1-(2-deoxy-beta-D-ribofuranosyl)-2,4-difluoro-5-iodobenzene
CID 502241
2,4-difluoro-5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]benzonitrile
CID 502243
(2R,3S,5S)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)tetrahydrofuran-3-ol
CID 502247
(2R,3S,5S)-5-(2,4-difluoro-5-methyl-phenyl)-2-(hydroxymethyl)tetrahydrofuran-3-ol
CID 502248
(2R,3S,5S)-2-(hydroxymethyl)-5-(2,4,5-trifluorophenyl)tetrahydrofuran-3-ol
CID 502249

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(2,4-difluoro-5-methylphenyl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-5-(2,4-difluoro-5-methylphenyl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 46937086) is [(2R,3S,5R)-5-(2,4-difluoro-5-methylphenyl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-(2,4-difluoro-5-methylphenyl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-(2,4-difluoro-5-methylphenyl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is Cc1cc([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(F)cc1F.
What is the InChIKey of [(2R,3S,5R)-5-(2,4-difluoro-5-methylphenyl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is NMMWBGNJJMNAIJ-QJPTWQEYSA-N. The full InChI is InChI=1S/C12H15F2O6P/c1-6-2-7(9(14)3-8(6)13)11-4-10(15)12(20-11)5-19-21(16,17)18/h2-3,10-12,15H,4-5H2,1H3,(H2,16,17,18)/t10-,11+,12+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(2,4-difluoro-5-methylphenyl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,5R)-5-(2,4-difluoro-5-methylphenyl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 324.22 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(2,4-difluoro-5-methylphenyl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 46937086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).