1-[(2R,5R)-5-ethynyl-5-[(7-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione

C19H16FN2O7P — CID 169257162

IUPAC1-[(2R,5R)-5-ethynyl-5-[(7-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESC#C[C@@]1(COP2(=O)OCc3ccc(F)cc3O2)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C19H16FN2O7P/c1-3-19(7-6-16(28-19)22-9-12(2)17(23)21-18(22)24)11-27-30(25)26-10-13-4-5-14(20)8-15(13)29-30/h1,4-9,16H,10-11H2,2H3,(H,21,23,24)/t16-,19+,30?/m1/s1
InChIKeyZSOPRRCENAIKPK-VFSQBQNXSA-N
MW434.32 g/mol
LogP2.18
Rot. Bonds4

About 1-[(2R,5R)-5-ethynyl-5-[(7-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,5R)-5-ethynyl-5-[(7-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 169257162) has the molecular formula C19H16FN2O7P and a molecular weight of 434.32 g/mol. Its IUPAC name is 1-[(2R,5R)-5-ethynyl-5-[(7-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5R)-5-ethynyl-5-[(7-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID169257162
Molecular FormulaC19H16FN2O7P
Molecular Weight434.32 g/mol
Exact Mass434.07
IUPAC Name1-[(2R,5R)-5-ethynyl-5-[(7-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESC#C[C@@]1(COP2(=O)OCc3ccc(F)cc3O2)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C19H16FN2O7P/c1-3-19(7-6-16(28-19)22-9-12(2)17(23)21-18(22)24)11-27-30(25)26-10-13-4-5-14(20)8-15(13)29-30/h1,4-9,16H,10-11H2,2H3,(H,21,23,24)/t16-,19+,30?/m1/s1
InChIKeyZSOPRRCENAIKPK-VFSQBQNXSA-N
XLogP2.18
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-5-ethynyl-5-[(7-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5R)-5-ethynyl-5-[(7-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione (CID 169257162) is 1-[(2R,5R)-5-ethynyl-5-[(7-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5R)-5-ethynyl-5-[(7-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5R)-5-ethynyl-5-[(7-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione is C#C[C@@]1(COP2(=O)OCc3ccc(F)cc3O2)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1.
What is the InChIKey of 1-[(2R,5R)-5-ethynyl-5-[(7-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is ZSOPRRCENAIKPK-VFSQBQNXSA-N. The full InChI is InChI=1S/C19H16FN2O7P/c1-3-19(7-6-16(28-19)22-9-12(2)17(23)21-18(22)24)11-27-30(25)26-10-13-4-5-14(20)8-15(13)29-30/h1,4-9,16H,10-11H2,2H3,(H,21,23,24)/t16-,19+,30?/m1/s1.
What are the key properties of 1-[(2R,5R)-5-ethynyl-5-[(7-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,5R)-5-ethynyl-5-[(7-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 434.32 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-5-ethynyl-5-[(7-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 169257162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).