acetylene;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]oxymethylphosphonous acid

C12H15N2O6P — CID 171628930

IUPACacetylene;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]oxymethylphosphonous acid
SMILESC#C.Cc1cn(C2C=CC(OCP(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C10H13N2O6P.C2H2/c1-6-4-12(10(14)11-9(6)13)7-2-3-8(18-7)17-5-19(15)16;1-2/h2-4,7-8,15-16H,5H2,1H3,(H,11,13,14);1-2H
InChIKeyIBQAUTKYPSUISL-UHFFFAOYSA-N
MW314.23 g/mol
LogP-0.22
Rot. Bonds4

About acetylene;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]oxymethylphosphonous acid

acetylene;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]oxymethylphosphonous acid (PubChem CID 171628930) has the molecular formula C12H15N2O6P and a molecular weight of 314.23 g/mol. Its IUPAC name is acetylene;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]oxymethylphosphonous acid.

Molecular Properties

Compound Nameacetylene;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]oxymethylphosphonous acid
PubChem CID171628930
Molecular FormulaC12H15N2O6P
Molecular Weight314.23 g/mol
Exact Mass314.07
IUPAC Nameacetylene;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]oxymethylphosphonous acid
SMILESC#C.Cc1cn(C2C=CC(OCP(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C10H13N2O6P.C2H2/c1-6-4-12(10(14)11-9(6)13)7-2-3-8(18-7)17-5-19(15)16;1-2/h2-4,7-8,15-16H,5H2,1H3,(H,11,13,14);1-2H
InChIKeyIBQAUTKYPSUISL-UHFFFAOYSA-N
XLogP-0.22
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

1-[(2R,5R)-5-(dimethoxyphosphorylmethoxy)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 14861968
1-[(2S,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 727961
1-[(2R,5S)-5-(hydroxy(113C)methyl)-(2,3,4,5-13C4)2,5-dihydrofuran-2-yl]-5-methyl(613C,1,3-15N2)pyrimidine-2,4-dione
CID 11042603
[(2S,3R,6R)-2-methyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate
CID 14058078
[(2S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl dihydrogen phosphate
CID 169257154
[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl hydrogen phosphate
CID 10255754
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl dihydrogen phosphate
CID 14428320
5-methyl-1-[(2R,5R)-5-(2-phosphanylethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 45113936
5-methyl-1-[(2R,5S)-5-(phosphorosooxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 134564739
1-[5-(dimethylphosphorylmethoxy)-2,5-dihydrofuran-2-yl]-5-ethylpyrimidine-2,4-dione
CID 18939369
5-methyl-1-[(5S)-5-(phenylmethoxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 139721718
[(5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl phosphono hydrogen phosphate
CID 170224308

Frequently Asked Questions

What is the IUPAC name of acetylene;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]oxymethylphosphonous acid?
The IUPAC name of acetylene;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]oxymethylphosphonous acid (CID 171628930) is acetylene;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]oxymethylphosphonous acid.
What is the SMILES notation for acetylene;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]oxymethylphosphonous acid?
The canonical SMILES for acetylene;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]oxymethylphosphonous acid is C#C.Cc1cn(C2C=CC(OCP(O)O)O2)c(=O)[nH]c1=O.
What is the InChIKey of acetylene;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]oxymethylphosphonous acid?
The InChIKey is IBQAUTKYPSUISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N2O6P.C2H2/c1-6-4-12(10(14)11-9(6)13)7-2-3-8(18-7)17-5-19(15)16;1-2/h2-4,7-8,15-16H,5H2,1H3,(H,11,13,14);1-2H.
What are the key properties of acetylene;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]oxymethylphosphonous acid?
acetylene;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]oxymethylphosphonous acid has a molecular weight of 314.23 g/mol, XLogP of -0.22, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]oxymethylphosphonous acid is sourced from PubChem (CID 171628930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).