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

C19H17N2O7P — CID 177261355

IUPAC1-[(2R,5R)-5-ethynyl-5-[[(2S)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESC#C[C@@]1(CO[P@]2(=O)OCc3ccccc3O2)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C19H17N2O7P/c1-3-19(9-8-16(27-19)21-10-13(2)17(22)20-18(21)23)12-26-29(24)25-11-14-6-4-5-7-15(14)28-29/h1,4-10,16H,11-12H2,2H3,(H,20,22,23)/t16-,19+,29+/m1/s1
InChIKeyTUXLIWXDOKUPDN-SKBDVJSQSA-N
MW416.33 g/mol
LogP2.04
Rot. Bonds4

About 1-[(2R,5R)-5-ethynyl-5-[[(2S)-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-[[(2S)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 177261355) has the molecular formula C19H17N2O7P and a molecular weight of 416.33 g/mol. Its IUPAC name is 1-[(2R,5R)-5-ethynyl-5-[[(2S)-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-[[(2S)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID177261355
Molecular FormulaC19H17N2O7P
Molecular Weight416.33 g/mol
Exact Mass416.08
IUPAC Name1-[(2R,5R)-5-ethynyl-5-[[(2S)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESC#C[C@@]1(CO[P@]2(=O)OCc3ccccc3O2)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C19H17N2O7P/c1-3-19(9-8-16(27-19)21-10-13(2)17(22)20-18(21)23)12-26-29(24)25-11-14-6-4-5-7-15(14)28-29/h1,4-10,16H,11-12H2,2H3,(H,20,22,23)/t16-,19+,29+/m1/s1
InChIKeyTUXLIWXDOKUPDN-SKBDVJSQSA-N
XLogP2.04
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 52.04
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'}

Analyze 1-[(2R,5R)-5-ethynyl-5-[[(2S)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

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
[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methyl diphenyl phosphate
CID 177261327
1-[(2S,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione
CID 86647242
[5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methyl 4-phenylbenzoate
CID 123191528
1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one
CID 156803893
1-[5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 123328593
5-methyl-1-[5-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 23277028
5-methyl-1-[(2R,5S)-5-[[(2R)-6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 66561661
1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione
CID 160924345
1-[(2R,3S,4R,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 118302327
5-ethynyl-1-[(1S,3S,4S,5S)-3-fluoro-4,5-dihydroxy-3-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-2-oxabicyclo[3.1.0]hexan-6-yl]-4-sulfanylidenepyrimidin-2-one
CID 163568956
1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;1-[(2R,3R,5R)-2-deuterio-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;5-ethynyl-1-[(2R,3R,5R)-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 159326134

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-5-ethynyl-5-[[(2S)-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-[[(2S)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione (CID 177261355) is 1-[(2R,5R)-5-ethynyl-5-[[(2S)-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-[[(2S)-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-[[(2S)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione is C#C[C@@]1(CO[P@]2(=O)OCc3ccccc3O2)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1.
What is the InChIKey of 1-[(2R,5R)-5-ethynyl-5-[[(2S)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is TUXLIWXDOKUPDN-SKBDVJSQSA-N. The full InChI is InChI=1S/C19H17N2O7P/c1-3-19(9-8-16(27-19)21-10-13(2)17(22)20-18(21)23)12-26-29(24)25-11-14-6-4-5-7-15(14)28-29/h1,4-10,16H,11-12H2,2H3,(H,20,22,23)/t16-,19+,29+/m1/s1.
What are the key properties of 1-[(2R,5R)-5-ethynyl-5-[[(2S)-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-[[(2S)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 416.33 g/mol, XLogP of 2.04, 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-[[(2S)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 177261355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).