1-[4-diethoxyphosphoryl-2-(hydroxymethyl)but-3-enyl]-5-methylpyrimidine-2,4-dione

C14H23N2O6P — CID 173363380

IUPAC1-[4-diethoxyphosphoryl-2-(hydroxymethyl)but-3-enyl]-5-methylpyrimidine-2,4-dione
SMILESCCOP(=O)(C=CC(CO)Cn1cc(C)c(=O)[nH]c1=O)OCC
InChIInChI=1S/C14H23N2O6P/c1-4-21-23(20,22-5-2)7-6-12(10-17)9-16-8-11(3)13(18)15-14(16)19/h6-8,12,17H,4-5,9-10H2,1-3H3,(H,15,18,19)
InChIKeyYEUQQUGPXACFJB-UHFFFAOYSA-N
MW346.32 g/mol
LogP1.23
Rot. Bonds9

About 1-[4-diethoxyphosphoryl-2-(hydroxymethyl)but-3-enyl]-5-methylpyrimidine-2,4-dione

1-[4-diethoxyphosphoryl-2-(hydroxymethyl)but-3-enyl]-5-methylpyrimidine-2,4-dione (PubChem CID 173363380) has the molecular formula C14H23N2O6P and a molecular weight of 346.32 g/mol. Its IUPAC name is 1-[4-diethoxyphosphoryl-2-(hydroxymethyl)but-3-enyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-diethoxyphosphoryl-2-(hydroxymethyl)but-3-enyl]-5-methylpyrimidine-2,4-dione
PubChem CID173363380
Molecular FormulaC14H23N2O6P
Molecular Weight346.32 g/mol
Exact Mass346.13
IUPAC Name1-[4-diethoxyphosphoryl-2-(hydroxymethyl)but-3-enyl]-5-methylpyrimidine-2,4-dione
SMILESCCOP(=O)(C=CC(CO)Cn1cc(C)c(=O)[nH]c1=O)OCC
InChIInChI=1S/C14H23N2O6P/c1-4-21-23(20,22-5-2)7-6-12(10-17)9-16-8-11(3)13(18)15-14(16)19/h6-8,12,17H,4-5,9-10H2,1-3H3,(H,15,18,19)
InChIKeyYEUQQUGPXACFJB-UHFFFAOYSA-N
XLogP1.23
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-diethoxyphosphoryl-2-(hydroxymethyl)but-3-enyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[4-diethoxyphosphoryl-2-(hydroxymethyl)but-3-enyl]-5-methylpyrimidine-2,4-dione (CID 173363380) is 1-[4-diethoxyphosphoryl-2-(hydroxymethyl)but-3-enyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-diethoxyphosphoryl-2-(hydroxymethyl)but-3-enyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[4-diethoxyphosphoryl-2-(hydroxymethyl)but-3-enyl]-5-methylpyrimidine-2,4-dione is CCOP(=O)(C=CC(CO)Cn1cc(C)c(=O)[nH]c1=O)OCC.
What is the InChIKey of 1-[4-diethoxyphosphoryl-2-(hydroxymethyl)but-3-enyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is YEUQQUGPXACFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N2O6P/c1-4-21-23(20,22-5-2)7-6-12(10-17)9-16-8-11(3)13(18)15-14(16)19/h6-8,12,17H,4-5,9-10H2,1-3H3,(H,15,18,19).
What are the key properties of 1-[4-diethoxyphosphoryl-2-(hydroxymethyl)but-3-enyl]-5-methylpyrimidine-2,4-dione?
1-[4-diethoxyphosphoryl-2-(hydroxymethyl)but-3-enyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 346.32 g/mol, XLogP of 1.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-diethoxyphosphoryl-2-(hydroxymethyl)but-3-enyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 173363380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).