1-[3-(hydroxymethyl)-4-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione

C17H21N2O7P — CID 3011859

IUPAC1-[3-(hydroxymethyl)-4-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CCC(CO)COP2(=O)OCc3ccccc3O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H21N2O7P/c1-12-8-19(17(22)18-16(12)21)7-6-13(9-20)10-24-27(23)25-11-14-4-2-3-5-15(14)26-27/h2-5,8,13,20H,6-7,9-11H2,1H3,(H,18,21,22)
InChIKeyQCYNQRGBIMRJPV-UHFFFAOYSA-N
MW396.34 g/mol
LogP1.58
Rot. Bonds7

About 1-[3-(hydroxymethyl)-4-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione

1-[3-(hydroxymethyl)-4-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione (PubChem CID 3011859) has the molecular formula C17H21N2O7P and a molecular weight of 396.34 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-4-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-4-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione
PubChem CID3011859
Molecular FormulaC17H21N2O7P
Molecular Weight396.34 g/mol
Exact Mass396.11
IUPAC Name1-[3-(hydroxymethyl)-4-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CCC(CO)COP2(=O)OCc3ccccc3O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H21N2O7P/c1-12-8-19(17(22)18-16(12)21)7-6-13(9-20)10-24-27(23)25-11-14-4-2-3-5-15(14)26-27/h2-5,8,13,20H,6-7,9-11H2,1H3,(H,18,21,22)
InChIKeyQCYNQRGBIMRJPV-UHFFFAOYSA-N
XLogP1.58
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[3-(hydroxymethyl)-4-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[3-(hydroxymethyl)-4-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione (CID 3011859) is 1-[3-(hydroxymethyl)-4-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-(hydroxymethyl)-4-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[3-(hydroxymethyl)-4-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione is Cc1cn(CCC(CO)COP2(=O)OCc3ccccc3O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[3-(hydroxymethyl)-4-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is QCYNQRGBIMRJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N2O7P/c1-12-8-19(17(22)18-16(12)21)7-6-13(9-20)10-24-27(23)25-11-14-4-2-3-5-15(14)26-27/h2-5,8,13,20H,6-7,9-11H2,1H3,(H,18,21,22).
What are the key properties of 1-[3-(hydroxymethyl)-4-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione?
1-[3-(hydroxymethyl)-4-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 396.34 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-4-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 3011859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).