5-fluoro-1-[5-[[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(methylamino)oxolan-2-yl]methoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

C15H23FN3O8PS — CID 174318070

IUPAC5-fluoro-1-[5-[[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(methylamino)oxolan-2-yl]methoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESCN[C@H]1C[C@@H](O)[C@@H](COP(O)(=S)OCC2CCC(n3cc(F)c(=O)[nH]c3=O)O2)O1
InChIInChI=1S/C15H23FN3O8PS/c1-17-12-4-10(20)11(27-12)7-25-28(23,29)24-6-8-2-3-13(26-8)19-5-9(16)14(21)18-15(19)22/h5,8,10-13,17,20H,2-4,6-7H2,1H3,(H,23,29)(H,18,21,22)/t8?,10-,11-,12-,13?,28?/m1/s1
InChIKeyNBLHKVQNDNJRBS-QDYYZVPOSA-N
MW455.40 g/mol
LogP-0.70
Rot. Bonds8

About 5-fluoro-1-[5-[[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(methylamino)oxolan-2-yl]methoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

5-fluoro-1-[5-[[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(methylamino)oxolan-2-yl]methoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 174318070) has the molecular formula C15H23FN3O8PS and a molecular weight of 455.40 g/mol. Its IUPAC name is 5-fluoro-1-[5-[[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(methylamino)oxolan-2-yl]methoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1-[5-[[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(methylamino)oxolan-2-yl]methoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID174318070
Molecular FormulaC15H23FN3O8PS
Molecular Weight455.40 g/mol
Exact Mass455.09
IUPAC Name5-fluoro-1-[5-[[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(methylamino)oxolan-2-yl]methoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESCN[C@H]1C[C@@H](O)[C@@H](COP(O)(=S)OCC2CCC(n3cc(F)c(=O)[nH]c3=O)O2)O1
InChIInChI=1S/C15H23FN3O8PS/c1-17-12-4-10(20)11(27-12)7-25-28(23,29)24-6-8-2-3-13(26-8)19-5-9(16)14(21)18-15(19)22/h5,8,10-13,17,20H,2-4,6-7H2,1H3,(H,23,29)(H,18,21,22)/t8?,10-,11-,12-,13?,28?/m1/s1
InChIKeyNBLHKVQNDNJRBS-QDYYZVPOSA-N
XLogP-0.70
TPSA144.27 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-fluoro-1-[5-[[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(methylamino)oxolan-2-yl]methoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 59567442
[[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 130458206
[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,4,5-trifluorophenyl)methyl hydrogen phosphate
CID 142624414
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-N-oxophosphonamidic acid
CID 90191218
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-aminoacetate
CID 153342279
[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 122185409
(3,5-dimethylphenyl)methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 142624421
[(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 174316819
1-[(2R,5S)-5-[[hydroxy(oxido)phosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 164835448
[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-fluorophenyl)methyl hydrogen phosphate;molecular hydrogen
CID 142624427
1-(5-ethyloxolan-2-yl)-5-fluoropyrimidine-2,4-dione
CID 142167597
[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 158638730

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[5-[[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(methylamino)oxolan-2-yl]methoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-1-[5-[[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(methylamino)oxolan-2-yl]methoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 174318070) is 5-fluoro-1-[5-[[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(methylamino)oxolan-2-yl]methoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-1-[5-[[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(methylamino)oxolan-2-yl]methoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-1-[5-[[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(methylamino)oxolan-2-yl]methoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is CN[C@H]1C[C@@H](O)[C@@H](COP(O)(=S)OCC2CCC(n3cc(F)c(=O)[nH]c3=O)O2)O1.
What is the InChIKey of 5-fluoro-1-[5-[[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(methylamino)oxolan-2-yl]methoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is NBLHKVQNDNJRBS-QDYYZVPOSA-N. The full InChI is InChI=1S/C15H23FN3O8PS/c1-17-12-4-10(20)11(27-12)7-25-28(23,29)24-6-8-2-3-13(26-8)19-5-9(16)14(21)18-15(19)22/h5,8,10-13,17,20H,2-4,6-7H2,1H3,(H,23,29)(H,18,21,22)/t8?,10-,11-,12-,13?,28?/m1/s1.
What are the key properties of 5-fluoro-1-[5-[[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(methylamino)oxolan-2-yl]methoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
5-fluoro-1-[5-[[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(methylamino)oxolan-2-yl]methoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 455.40 g/mol, XLogP of -0.70, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[5-[[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(methylamino)oxolan-2-yl]methoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 174318070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).