[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium

C16H17FN2O8P+ — CID 90254338

IUPAC[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
SMILESC[C@]1(O)[C@H](n2ccc(=O)[nH]c2=O)O[C@](F)(CO[P+](=O)Oc2ccccc2)[C@H]1O
InChIInChI=1S/C16H16FN2O8P/c1-15(23)12(21)16(17,9-25-28(24)27-10-5-3-2-4-6-10)26-13(15)19-8-7-11(20)18-14(19)22/h2-8,12-13,21,23H,9H2,1H3/p+1/t12-,13+,15+,16+/m0/s1
InChIKeyOQTVNNDFOGRAMA-SJXGUFTOSA-O
MW415.29 g/mol
LogP0.60
Rot. Bonds6

About [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium

[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium (PubChem CID 90254338) has the molecular formula C16H17FN2O8P+ and a molecular weight of 415.29 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
PubChem CID90254338
Molecular FormulaC16H17FN2O8P+
Molecular Weight415.29 g/mol
Exact Mass415.07
IUPAC Name[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
SMILESC[C@]1(O)[C@H](n2ccc(=O)[nH]c2=O)O[C@](F)(CO[P+](=O)Oc2ccccc2)[C@H]1O
InChIInChI=1S/C16H16FN2O8P/c1-15(23)12(21)16(17,9-25-28(24)27-10-5-3-2-4-6-10)26-13(15)19-8-7-11(20)18-14(19)22/h2-8,12-13,21,23H,9H2,1H3/p+1/t12-,13+,15+,16+/m0/s1
InChIKeyOQTVNNDFOGRAMA-SJXGUFTOSA-O
XLogP0.60
TPSA140.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium?
The IUPAC name of [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium (CID 90254338) is [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium.
What is the SMILES notation for [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium?
The canonical SMILES for [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium is C[C@]1(O)[C@H](n2ccc(=O)[nH]c2=O)O[C@](F)(CO[P+](=O)Oc2ccccc2)[C@H]1O.
What is the InChIKey of [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium?
The InChIKey is OQTVNNDFOGRAMA-SJXGUFTOSA-O. The full InChI is InChI=1S/C16H16FN2O8P/c1-15(23)12(21)16(17,9-25-28(24)27-10-5-3-2-4-6-10)26-13(15)19-8-7-11(20)18-14(19)22/h2-8,12-13,21,23H,9H2,1H3/p+1/t12-,13+,15+,16+/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium?
[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium has a molecular weight of 415.29 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium is sourced from PubChem (CID 90254338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).