3-[(2R,3R,5R)-5-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxyphosphanyloxypropanenitrile

C15H22N3O5P — CID 59283923

IUPAC3-[(2R,3R,5R)-5-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxyphosphanyloxypropanenitrile
SMILESCC[C@H]1O[C@@H](n2cc(C)c(=O)n(C)c2=O)C[C@H]1OPOCCC#N
InChIInChI=1S/C15H22N3O5P/c1-4-11-12(23-24-21-7-5-6-16)8-13(22-11)18-9-10(2)14(19)17(3)15(18)20/h9,11-13,24H,4-5,7-8H2,1-3H3/t11-,12-,13-/m1/s1
InChIKeyHJFOGTFAMINYCU-JHJVBQTASA-N
MW355.33 g/mol
LogP1.38
Rot. Bonds7

About 3-[(2R,3R,5R)-5-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxyphosphanyloxypropanenitrile

3-[(2R,3R,5R)-5-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxyphosphanyloxypropanenitrile (PubChem CID 59283923) has the molecular formula C15H22N3O5P and a molecular weight of 355.33 g/mol. Its IUPAC name is 3-[(2R,3R,5R)-5-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxyphosphanyloxypropanenitrile.

Molecular Properties

Compound Name3-[(2R,3R,5R)-5-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxyphosphanyloxypropanenitrile
PubChem CID59283923
Molecular FormulaC15H22N3O5P
Molecular Weight355.33 g/mol
Exact Mass355.13
IUPAC Name3-[(2R,3R,5R)-5-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxyphosphanyloxypropanenitrile
SMILESCC[C@H]1O[C@@H](n2cc(C)c(=O)n(C)c2=O)C[C@H]1OPOCCC#N
InChIInChI=1S/C15H22N3O5P/c1-4-11-12(23-24-21-7-5-6-16)8-13(22-11)18-9-10(2)14(19)17(3)15(18)20/h9,11-13,24H,4-5,7-8H2,1-3H3/t11-,12-,13-/m1/s1
InChIKeyHJFOGTFAMINYCU-JHJVBQTASA-N
XLogP1.38
TPSA95.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5R)-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione
CID 121007446
1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione
CID 6990676
3-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile
CID 69164526
CID 91218714
CID 91218714
3-[ethyl-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 91426328
[3-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-methylborinic acid
CID 162268214
3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59760587
1-[6-(hydroxymethyl)-4-methylmorpholin-2-yl]-3,5-dimethylpyrimidine-2,4-dione
CID 59283951
3-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carbonitrile
CID 71574810
3-[[(2S,3R,5R)-2-(bromomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 121290959
[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 58834055
1-[(2R,5S)-5-ethyl-5-methyloxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione
CID 118321438

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,5R)-5-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxyphosphanyloxypropanenitrile?
The IUPAC name of 3-[(2R,3R,5R)-5-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxyphosphanyloxypropanenitrile (CID 59283923) is 3-[(2R,3R,5R)-5-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxyphosphanyloxypropanenitrile.
What is the SMILES notation for 3-[(2R,3R,5R)-5-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxyphosphanyloxypropanenitrile?
The canonical SMILES for 3-[(2R,3R,5R)-5-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxyphosphanyloxypropanenitrile is CC[C@H]1O[C@@H](n2cc(C)c(=O)n(C)c2=O)C[C@H]1OPOCCC#N.
What is the InChIKey of 3-[(2R,3R,5R)-5-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxyphosphanyloxypropanenitrile?
The InChIKey is HJFOGTFAMINYCU-JHJVBQTASA-N. The full InChI is InChI=1S/C15H22N3O5P/c1-4-11-12(23-24-21-7-5-6-16)8-13(22-11)18-9-10(2)14(19)17(3)15(18)20/h9,11-13,24H,4-5,7-8H2,1-3H3/t11-,12-,13-/m1/s1.
What are the key properties of 3-[(2R,3R,5R)-5-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxyphosphanyloxypropanenitrile?
3-[(2R,3R,5R)-5-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxyphosphanyloxypropanenitrile has a molecular weight of 355.33 g/mol, XLogP of 1.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,5R)-5-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxyphosphanyloxypropanenitrile is sourced from PubChem (CID 59283923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).