[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methyl diphenyl phosphate

C24H21N2O7P — CID 177261327

IUPAC[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methyl diphenyl phosphate
SMILESC#C[C@@]1(COP(=O)(Oc2ccccc2)Oc2ccccc2)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C24H21N2O7P/c1-3-24(15-14-21(31-24)26-16-18(2)22(27)25-23(26)28)17-30-34(29,32-19-10-6-4-7-11-19)33-20-12-8-5-9-13-20/h1,4-16,21H,17H2,2H3,(H,25,27,28)/t21-,24+/m1/s1
InChIKeyCBZFXSUEBZWCGQ-QPPBQGQZSA-N
MW480.41 g/mol
LogP3.58
Rot. Bonds8

About [(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methyl diphenyl phosphate

[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methyl diphenyl phosphate (PubChem CID 177261327) has the molecular formula C24H21N2O7P and a molecular weight of 480.41 g/mol. Its IUPAC name is [(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methyl diphenyl phosphate.

Molecular Properties

Compound Name[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methyl diphenyl phosphate
PubChem CID177261327
Molecular FormulaC24H21N2O7P
Molecular Weight480.41 g/mol
Exact Mass480.11
IUPAC Name[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methyl diphenyl phosphate
SMILESC#C[C@@]1(COP(=O)(Oc2ccccc2)Oc2ccccc2)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C24H21N2O7P/c1-3-24(15-14-21(31-24)26-16-18(2)22(27)25-23(26)28)17-30-34(29,32-19-10-6-4-7-11-19)33-20-12-8-5-9-13-20/h1,4-16,21H,17H2,2H3,(H,25,27,28)/t21-,24+/m1/s1
InChIKeyCBZFXSUEBZWCGQ-QPPBQGQZSA-N
XLogP3.58
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.41
LogP ≤ 53.58
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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Related Compounds

methyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 177261345
methyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 170368499
benzyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 177261315
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
methyl (2S)-2-[[(4-bromophenoxy)-[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy]phosphoryl]amino]propanoate
CID 177261331
propan-2-yl 2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate
CID 169257177
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
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)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-(2-trimethylsilylethynyl)-2H-furan-5-yl]methyl acetate
CID 56595335
benzyl (2S)-2-[[[(2R,5S)-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 169257096
5-cyclopropyl-1-[(2R,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]pyrimidine-2,4-dione
CID 176809410

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methyl diphenyl phosphate?
The IUPAC name of [(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methyl diphenyl phosphate (CID 177261327) is [(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methyl diphenyl phosphate.
What is the SMILES notation for [(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methyl diphenyl phosphate?
The canonical SMILES for [(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methyl diphenyl phosphate is C#C[C@@]1(COP(=O)(Oc2ccccc2)Oc2ccccc2)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1.
What is the InChIKey of [(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methyl diphenyl phosphate?
The InChIKey is CBZFXSUEBZWCGQ-QPPBQGQZSA-N. The full InChI is InChI=1S/C24H21N2O7P/c1-3-24(15-14-21(31-24)26-16-18(2)22(27)25-23(26)28)17-30-34(29,32-19-10-6-4-7-11-19)33-20-12-8-5-9-13-20/h1,4-16,21H,17H2,2H3,(H,25,27,28)/t21-,24+/m1/s1.
What are the key properties of [(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methyl diphenyl phosphate?
[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methyl diphenyl phosphate has a molecular weight of 480.41 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methyl diphenyl phosphate is sourced from PubChem (CID 177261327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).