benzyl [5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl hydrogen phosphate

C17H21N2O7P — CID 123156441

IUPACbenzyl [5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl hydrogen phosphate
SMILESCC1CC(COP(=O)(O)OCc2ccccc2)OC1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C17H21N2O7P/c1-12-9-14(26-16(12)19-8-7-15(20)18-17(19)21)11-25-27(22,23)24-10-13-5-3-2-4-6-13/h2-8,12,14,16H,9-11H2,1H3,(H,22,23)(H,18,20,21)
InChIKeyLNEKXFFPNFEVJF-UHFFFAOYSA-N
MW396.34 g/mol
LogP1.79
Rot. Bonds7

About benzyl [5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl hydrogen phosphate

benzyl [5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl hydrogen phosphate (PubChem CID 123156441) has the molecular formula C17H21N2O7P and a molecular weight of 396.34 g/mol. Its IUPAC name is benzyl [5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Namebenzyl [5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl hydrogen phosphate
PubChem CID123156441
Molecular FormulaC17H21N2O7P
Molecular Weight396.34 g/mol
Exact Mass396.11
IUPAC Namebenzyl [5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl hydrogen phosphate
SMILESCC1CC(COP(=O)(O)OCc2ccccc2)OC1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C17H21N2O7P/c1-12-9-14(26-16(12)19-8-7-15(20)18-17(19)21)11-25-27(22,23)24-10-13-5-3-2-4-6-13/h2-8,12,14,16H,9-11H2,1H3,(H,22,23)(H,18,20,21)
InChIKeyLNEKXFFPNFEVJF-UHFFFAOYSA-N
XLogP1.79
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 51.79
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 benzyl [5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of benzyl [5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl hydrogen phosphate (CID 123156441) is benzyl [5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for benzyl [5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for benzyl [5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl hydrogen phosphate is CC1CC(COP(=O)(O)OCc2ccccc2)OC1n1ccc(=O)[nH]c1=O.
What is the InChIKey of benzyl [5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is LNEKXFFPNFEVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N2O7P/c1-12-9-14(26-16(12)19-8-7-15(20)18-17(19)21)11-25-27(22,23)24-10-13-5-3-2-4-6-13/h2-8,12,14,16H,9-11H2,1H3,(H,22,23)(H,18,20,21).
What are the key properties of benzyl [5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl hydrogen phosphate?
benzyl [5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 396.34 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 123156441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).