1-[(2R,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one

C18H20FN2O6P — CID 90242849

IUPAC1-[(2R,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one
SMILESC=C1C=CN([C@@H]2O[C@@H]3CO[P@@](=O)(OCc4ccccc4)O[C@H]3[C@@]2(C)F)C(=O)N1
InChIInChI=1S/C18H20FN2O6P/c1-12-8-9-21(17(22)20-12)16-18(2,19)15-14(26-16)11-25-28(23,27-15)24-10-13-6-4-3-5-7-13/h3-9,14-16H,1,10-11H2,2H3,(H,20,22)/t14-,15-,16-,18-,28-/m1/s1
InChIKeyZLIGKPXPLDOJCS-GJGWIGEDSA-N
MW410.34 g/mol
LogP3.23
Rot. Bonds4

About 1-[(2R,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one

1-[(2R,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one (PubChem CID 90242849) has the molecular formula C18H20FN2O6P and a molecular weight of 410.34 g/mol. Its IUPAC name is 1-[(2R,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one
PubChem CID90242849
Molecular FormulaC18H20FN2O6P
Molecular Weight410.34 g/mol
Exact Mass410.10
IUPAC Name1-[(2R,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one
SMILESC=C1C=CN([C@@H]2O[C@@H]3CO[P@@](=O)(OCc4ccccc4)O[C@H]3[C@@]2(C)F)C(=O)N1
InChIInChI=1S/C18H20FN2O6P/c1-12-8-9-21(17(22)20-12)16-18(2,19)15-14(26-16)11-25-28(23,27-15)24-10-13-6-4-3-5-7-13/h3-9,14-16H,1,10-11H2,2H3,(H,20,22)/t14-,15-,16-,18-,28-/m1/s1
InChIKeyZLIGKPXPLDOJCS-GJGWIGEDSA-N
XLogP3.23
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(2R,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one with MolForge

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Related Compounds

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propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate
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CID 135867649
propan-2-yl (3S)-4-[[(2S,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-methoxybutanoate
CID 159920920
4-amino-1-[7,7-difluoro-2-oxo-2-(5-phenylmethoxydithian-4-yl)oxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2-one
CID 123532834
(4aR,6R,7R,7aR)-6-(4-amino-2-methylidenepyrimidin-1-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-6-(6-amino-2-methylpurin-9-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-6-(6-methoxy-2-methylpurin-9-yl)-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine 2-oxide;1-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylidenepyrimidin-4-amine;9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine;methane
CID 158516135
1-[(4aR,6R,7R,7aR)-7-fluoro-2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;2-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]disulfanyl]phenyl]ethanol;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 158643331
propan-2-yl 2-[2-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethoxy]acetate
CID 158187726
cyclopentyl 4-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate
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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one?
The IUPAC name of 1-[(2R,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one (CID 90242849) is 1-[(2R,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one.
What is the SMILES notation for 1-[(2R,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one?
The canonical SMILES for 1-[(2R,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one is C=C1C=CN([C@@H]2O[C@@H]3CO[P@@](=O)(OCc4ccccc4)O[C@H]3[C@@]2(C)F)C(=O)N1.
What is the InChIKey of 1-[(2R,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one?
The InChIKey is ZLIGKPXPLDOJCS-GJGWIGEDSA-N. The full InChI is InChI=1S/C18H20FN2O6P/c1-12-8-9-21(17(22)20-12)16-18(2,19)15-14(26-16)11-25-28(23,27-15)24-10-13-6-4-3-5-7-13/h3-9,14-16H,1,10-11H2,2H3,(H,20,22)/t14-,15-,16-,18-,28-/m1/s1.
What are the key properties of 1-[(2R,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one?
1-[(2R,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one has a molecular weight of 410.34 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyrimidin-2-one is sourced from PubChem (CID 90242849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).