[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-phenylethyl hydrogen phosphite

C17H22FN2O6P — CID 139341138

IUPAC[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-phenylethyl hydrogen phosphite
SMILESCOC(CCn1cc(F)c(=O)[nH]c1=O)COP(O)OCCc1ccccc1
InChIInChI=1S/C17H22FN2O6P/c1-24-14(7-9-20-11-15(18)16(21)19-17(20)22)12-26-27(23)25-10-8-13-5-3-2-4-6-13/h2-6,11,14,23H,7-10,12H2,1H3,(H,19,21,22)
InChIKeyCBGLPQRLEHVZCQ-UHFFFAOYSA-N
MW400.34 g/mol
LogP1.58
Rot. Bonds11

About [4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-phenylethyl hydrogen phosphite

[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-phenylethyl hydrogen phosphite (PubChem CID 139341138) has the molecular formula C17H22FN2O6P and a molecular weight of 400.34 g/mol. Its IUPAC name is [4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-phenylethyl hydrogen phosphite.

Molecular Properties

Compound Name[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-phenylethyl hydrogen phosphite
PubChem CID139341138
Molecular FormulaC17H22FN2O6P
Molecular Weight400.34 g/mol
Exact Mass400.12
IUPAC Name[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-phenylethyl hydrogen phosphite
SMILESCOC(CCn1cc(F)c(=O)[nH]c1=O)COP(O)OCCc1ccccc1
InChIInChI=1S/C17H22FN2O6P/c1-24-14(7-9-20-11-15(18)16(21)19-17(20)22)12-26-27(23)25-10-8-13-5-3-2-4-6-13/h2-6,11,14,23H,7-10,12H2,1H3,(H,19,21,22)
InChIKeyCBGLPQRLEHVZCQ-UHFFFAOYSA-N
XLogP1.58
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-phenylethyl hydrogen phosphite?
The IUPAC name of [4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-phenylethyl hydrogen phosphite (CID 139341138) is [4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-phenylethyl hydrogen phosphite.
What is the SMILES notation for [4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-phenylethyl hydrogen phosphite?
The canonical SMILES for [4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-phenylethyl hydrogen phosphite is COC(CCn1cc(F)c(=O)[nH]c1=O)COP(O)OCCc1ccccc1.
What is the InChIKey of [4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-phenylethyl hydrogen phosphite?
The InChIKey is CBGLPQRLEHVZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN2O6P/c1-24-14(7-9-20-11-15(18)16(21)19-17(20)22)12-26-27(23)25-10-8-13-5-3-2-4-6-13/h2-6,11,14,23H,7-10,12H2,1H3,(H,19,21,22).
What are the key properties of [4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-phenylethyl hydrogen phosphite?
[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-phenylethyl hydrogen phosphite has a molecular weight of 400.34 g/mol, XLogP of 1.58, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-phenylethyl hydrogen phosphite is sourced from PubChem (CID 139341138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).