[(2R,3S,5R)-5-[3-(4-butoxybenzoyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl acetate

C22H25FN2O8 — CID 12806024

IUPAC[(2R,3S,5R)-5-[3-(4-butoxybenzoyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl acetate
SMILESCCCCOc1ccc(C(=O)n2c(=O)c(F)cn([C@H]3C[C@H](O)[C@@H](COC(C)=O)O3)c2=O)cc1
InChIInChI=1S/C22H25FN2O8/c1-3-4-9-31-15-7-5-14(6-8-15)20(28)25-21(29)16(23)11-24(22(25)30)19-10-17(27)18(33-19)12-32-13(2)26/h5-8,11,17-19,27H,3-4,9-10,12H2,1-2H3/t17-,18+,19+/m0/s1
InChIKeyMPWPHXNXQVXJQX-IPMKNSEASA-N
MW464.45 g/mol
LogP1.23
Rot. Bonds8

About [(2R,3S,5R)-5-[3-(4-butoxybenzoyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl acetate

[(2R,3S,5R)-5-[3-(4-butoxybenzoyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl acetate (PubChem CID 12806024) has the molecular formula C22H25FN2O8 and a molecular weight of 464.45 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[3-(4-butoxybenzoyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[3-(4-butoxybenzoyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl acetate
PubChem CID12806024
Molecular FormulaC22H25FN2O8
Molecular Weight464.45 g/mol
Exact Mass464.16
IUPAC Name[(2R,3S,5R)-5-[3-(4-butoxybenzoyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl acetate
SMILESCCCCOc1ccc(C(=O)n2c(=O)c(F)cn([C@H]3C[C@H](O)[C@@H](COC(C)=O)O3)c2=O)cc1
InChIInChI=1S/C22H25FN2O8/c1-3-4-9-31-15-7-5-14(6-8-15)20(28)25-21(29)16(23)11-24(22(25)30)19-10-17(27)18(33-19)12-32-13(2)26/h5-8,11,17-19,27H,3-4,9-10,12H2,1-2H3/t17-,18+,19+/m0/s1
InChIKeyMPWPHXNXQVXJQX-IPMKNSEASA-N
XLogP1.23
TPSA126.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[3-(4-butoxybenzoyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,5R)-5-[3-(4-butoxybenzoyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl acetate (CID 12806024) is [(2R,3S,5R)-5-[3-(4-butoxybenzoyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,5R)-5-[3-(4-butoxybenzoyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,5R)-5-[3-(4-butoxybenzoyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl acetate is CCCCOc1ccc(C(=O)n2c(=O)c(F)cn([C@H]3C[C@H](O)[C@@H](COC(C)=O)O3)c2=O)cc1.
What is the InChIKey of [(2R,3S,5R)-5-[3-(4-butoxybenzoyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl acetate?
The InChIKey is MPWPHXNXQVXJQX-IPMKNSEASA-N. The full InChI is InChI=1S/C22H25FN2O8/c1-3-4-9-31-15-7-5-14(6-8-15)20(28)25-21(29)16(23)11-24(22(25)30)19-10-17(27)18(33-19)12-32-13(2)26/h5-8,11,17-19,27H,3-4,9-10,12H2,1-2H3/t17-,18+,19+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[3-(4-butoxybenzoyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl acetate?
[(2R,3S,5R)-5-[3-(4-butoxybenzoyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl acetate has a molecular weight of 464.45 g/mol, XLogP of 1.23, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[3-(4-butoxybenzoyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 12806024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).