1-[(4aR,6R,7aS)-2-[2-(3-fluorophenyl)ethoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione

C17H17F2N2O7P — CID 155410294

IUPAC1-[(4aR,6R,7aS)-2-[2-(3-fluorophenyl)ethoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@@H]3OP(=O)(OCCc4cccc(F)c4)OC[C@H]3O2)cc1F
InChIInChI=1S/C17H17F2N2O7P/c18-11-3-1-2-10(6-11)4-5-25-29(24)26-9-14-13(28-29)7-15(27-14)21-8-12(19)16(22)20-17(21)23/h1-3,6,8,13-15H,4-5,7,9H2,(H,20,22,23)/t13-,14+,15+,29?/m0/s1
InChIKeyHJFQCNGQKVDYSS-SYRLMVSXSA-N
MW430.30 g/mol
LogP1.89
Rot. Bonds5

About 1-[(4aR,6R,7aS)-2-[2-(3-fluorophenyl)ethoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione

1-[(4aR,6R,7aS)-2-[2-(3-fluorophenyl)ethoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 155410294) has the molecular formula C17H17F2N2O7P and a molecular weight of 430.30 g/mol. Its IUPAC name is 1-[(4aR,6R,7aS)-2-[2-(3-fluorophenyl)ethoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4aR,6R,7aS)-2-[2-(3-fluorophenyl)ethoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione
PubChem CID155410294
Molecular FormulaC17H17F2N2O7P
Molecular Weight430.30 g/mol
Exact Mass430.07
IUPAC Name1-[(4aR,6R,7aS)-2-[2-(3-fluorophenyl)ethoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@@H]3OP(=O)(OCCc4cccc(F)c4)OC[C@H]3O2)cc1F
InChIInChI=1S/C17H17F2N2O7P/c18-11-3-1-2-10(6-11)4-5-25-29(24)26-9-14-13(28-29)7-15(27-14)21-8-12(19)16(22)20-17(21)23/h1-3,6,8,13-15H,4-5,7,9H2,(H,20,22,23)/t13-,14+,15+,29?/m0/s1
InChIKeyHJFQCNGQKVDYSS-SYRLMVSXSA-N
XLogP1.89
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(4aR,6R,7aS)-2-[2-(3-fluorophenyl)ethoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(4aR,6R,7aS)-2-[(3-fluorophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione
CID 139331287
1-[(1S,3S,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidine-2,4-dione
CID 10799340
ethyl (2R)-4-[[(2R,4aS,6S,7aR)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 150313215
1-[(4aR,6R,7aS)-2-[3-(2-fluorophenyl)propoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione
CID 158920573
1-[(4aR,6R,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione
CID 90663802
5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 139053601
tert-butyl 2-[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carboxylate
CID 90663365
1-[(4aR,6R,7aS)-2-[(2-fluoro-6-methylphenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione
CID 158961890
1-[(2S,5aR,7R,8aR)-3-ethoxy-3-oxo-2-phenyl-2,5,5a,7,8,8a-hexahydrofuro[3,2-e][1,4,2]dioxaphosphepin-7-yl]-5-methylpyrimidine-2,4-dione
CID 101454848
5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-[(4-methylphenyl)methoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 67771904
5-fluoro-1-[(2R,4S,5R)-4-iodo-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46236787
5-fluoro-1-[(2R,4S,5R)-5-(naphthalen-1-yloxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 70458524

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7aS)-2-[2-(3-fluorophenyl)ethoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[(4aR,6R,7aS)-2-[2-(3-fluorophenyl)ethoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione (CID 155410294) is 1-[(4aR,6R,7aS)-2-[2-(3-fluorophenyl)ethoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4aR,6R,7aS)-2-[2-(3-fluorophenyl)ethoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[(4aR,6R,7aS)-2-[2-(3-fluorophenyl)ethoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@H]2C[C@@H]3OP(=O)(OCCc4cccc(F)c4)OC[C@H]3O2)cc1F.
What is the InChIKey of 1-[(4aR,6R,7aS)-2-[2-(3-fluorophenyl)ethoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is HJFQCNGQKVDYSS-SYRLMVSXSA-N. The full InChI is InChI=1S/C17H17F2N2O7P/c18-11-3-1-2-10(6-11)4-5-25-29(24)26-9-14-13(28-29)7-15(27-14)21-8-12(19)16(22)20-17(21)23/h1-3,6,8,13-15H,4-5,7,9H2,(H,20,22,23)/t13-,14+,15+,29?/m0/s1.
What are the key properties of 1-[(4aR,6R,7aS)-2-[2-(3-fluorophenyl)ethoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione?
1-[(4aR,6R,7aS)-2-[2-(3-fluorophenyl)ethoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 430.30 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6R,7aS)-2-[2-(3-fluorophenyl)ethoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 155410294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).