1-[4-diethoxyphosphoryl-2-(oxan-2-yloxymethyl)but-3-enoxy]-5-methylpyrimidine-2,4-dione

C19H31N2O8P — CID 54387676

IUPAC1-[4-diethoxyphosphoryl-2-(oxan-2-yloxymethyl)but-3-enoxy]-5-methylpyrimidine-2,4-dione
SMILESCCOP(=O)(C=CC(COC1CCCCO1)COn1cc(C)c(=O)[nH]c1=O)OCC
InChIInChI=1S/C19H31N2O8P/c1-4-28-30(24,29-5-2)11-9-16(13-26-17-8-6-7-10-25-17)14-27-21-12-15(3)18(22)20-19(21)23/h9,11-12,16-17H,4-8,10,13-14H2,1-3H3,(H,20,22,23)
InChIKeyVEKABBGBRMBSDM-UHFFFAOYSA-N
MW446.44 g/mol
LogP2.21
Rot. Bonds12

About 1-[4-diethoxyphosphoryl-2-(oxan-2-yloxymethyl)but-3-enoxy]-5-methylpyrimidine-2,4-dione

1-[4-diethoxyphosphoryl-2-(oxan-2-yloxymethyl)but-3-enoxy]-5-methylpyrimidine-2,4-dione (PubChem CID 54387676) has the molecular formula C19H31N2O8P and a molecular weight of 446.44 g/mol. Its IUPAC name is 1-[4-diethoxyphosphoryl-2-(oxan-2-yloxymethyl)but-3-enoxy]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-diethoxyphosphoryl-2-(oxan-2-yloxymethyl)but-3-enoxy]-5-methylpyrimidine-2,4-dione
PubChem CID54387676
Molecular FormulaC19H31N2O8P
Molecular Weight446.44 g/mol
Exact Mass446.18
IUPAC Name1-[4-diethoxyphosphoryl-2-(oxan-2-yloxymethyl)but-3-enoxy]-5-methylpyrimidine-2,4-dione
SMILESCCOP(=O)(C=CC(COC1CCCCO1)COn1cc(C)c(=O)[nH]c1=O)OCC
InChIInChI=1S/C19H31N2O8P/c1-4-28-30(24,29-5-2)11-9-16(13-26-17-8-6-7-10-25-17)14-27-21-12-15(3)18(22)20-19(21)23/h9,11-12,16-17H,4-8,10,13-14H2,1-3H3,(H,20,22,23)
InChIKeyVEKABBGBRMBSDM-UHFFFAOYSA-N
XLogP2.21
TPSA118.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(2S)-4-diethoxyphosphoryl-2-(iodomethyl)but-3-enoxy]oxane
CID 57074889
1-[(1R)-2-hydroxy-1-(1-hydroxypropan-2-yloxy)-3-(oxan-2-yloxy)propyl]-5-methylpyrimidine-2,4-dione
CID 71038944
(3S)-5-diethoxyphosphoryl-3-[(2R)-oxan-2-yl]oxypent-4-en-1-ol
CID 57123130
2-[9-[(2R)-4-diethoxyphosphoryl-2-[(2S)-oxan-2-yl]oxybut-3-enoxy]purin-6-yl]isoindole-1,3-dione
CID 173363385
1-[(2R,3S,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90371282
5-methyl-1-[(2R,4R)-4-(oxan-2-yloxy)-5-oxooxolan-2-yl]pyrimidine-2,4-dione
CID 11088184
1-[(5S)-5-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 71028658
2-methyl-5-(oxan-2-yloxy)-1H-pyrimidin-6-one;molecular hydrogen
CID 144503450
2-(2,3,3-trimethylbutoxy)oxane
CID 145356481
1-[(4R,5S)-5-(diethoxyphosphorylmethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90704057
[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 6993211
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 4319719

Frequently Asked Questions

What is the IUPAC name of 1-[4-diethoxyphosphoryl-2-(oxan-2-yloxymethyl)but-3-enoxy]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[4-diethoxyphosphoryl-2-(oxan-2-yloxymethyl)but-3-enoxy]-5-methylpyrimidine-2,4-dione (CID 54387676) is 1-[4-diethoxyphosphoryl-2-(oxan-2-yloxymethyl)but-3-enoxy]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-diethoxyphosphoryl-2-(oxan-2-yloxymethyl)but-3-enoxy]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[4-diethoxyphosphoryl-2-(oxan-2-yloxymethyl)but-3-enoxy]-5-methylpyrimidine-2,4-dione is CCOP(=O)(C=CC(COC1CCCCO1)COn1cc(C)c(=O)[nH]c1=O)OCC.
What is the InChIKey of 1-[4-diethoxyphosphoryl-2-(oxan-2-yloxymethyl)but-3-enoxy]-5-methylpyrimidine-2,4-dione?
The InChIKey is VEKABBGBRMBSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N2O8P/c1-4-28-30(24,29-5-2)11-9-16(13-26-17-8-6-7-10-25-17)14-27-21-12-15(3)18(22)20-19(21)23/h9,11-12,16-17H,4-8,10,13-14H2,1-3H3,(H,20,22,23).
What are the key properties of 1-[4-diethoxyphosphoryl-2-(oxan-2-yloxymethyl)but-3-enoxy]-5-methylpyrimidine-2,4-dione?
1-[4-diethoxyphosphoryl-2-(oxan-2-yloxymethyl)but-3-enoxy]-5-methylpyrimidine-2,4-dione has a molecular weight of 446.44 g/mol, XLogP of 2.21, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-diethoxyphosphoryl-2-(oxan-2-yloxymethyl)but-3-enoxy]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 54387676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).