1-[4-(4H-1,3,2-benzodioxaphosphinin-2-yloxy)-3-methoxybutyl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one

C17H21N2O6PS — CID 156804174

IUPAC1-[4-(4H-1,3,2-benzodioxaphosphinin-2-yloxy)-3-methoxybutyl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one
SMILESCOC(CCn1cc(CO)c(=S)[nH]c1=O)COP1OCc2ccccc2O1
InChIInChI=1S/C17H21N2O6PS/c1-22-14(6-7-19-8-13(9-20)16(27)18-17(19)21)11-24-26-23-10-12-4-2-3-5-15(12)25-26/h2-5,8,14,20H,6-7,9-11H2,1H3,(H,18,21,27)
InChIKeyJQPOOATXXREKBR-UHFFFAOYSA-N
MW412.40 g/mol
LogP2.66
Rot. Bonds8

About 1-[4-(4H-1,3,2-benzodioxaphosphinin-2-yloxy)-3-methoxybutyl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one

1-[4-(4H-1,3,2-benzodioxaphosphinin-2-yloxy)-3-methoxybutyl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one (PubChem CID 156804174) has the molecular formula C17H21N2O6PS and a molecular weight of 412.40 g/mol. Its IUPAC name is 1-[4-(4H-1,3,2-benzodioxaphosphinin-2-yloxy)-3-methoxybutyl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

Compound Name1-[4-(4H-1,3,2-benzodioxaphosphinin-2-yloxy)-3-methoxybutyl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one
PubChem CID156804174
Molecular FormulaC17H21N2O6PS
Molecular Weight412.40 g/mol
Exact Mass412.09
IUPAC Name1-[4-(4H-1,3,2-benzodioxaphosphinin-2-yloxy)-3-methoxybutyl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one
SMILESCOC(CCn1cc(CO)c(=S)[nH]c1=O)COP1OCc2ccccc2O1
InChIInChI=1S/C17H21N2O6PS/c1-22-14(6-7-19-8-13(9-20)16(27)18-17(19)21)11-24-26-23-10-12-4-2-3-5-15(12)25-26/h2-5,8,14,20H,6-7,9-11H2,1H3,(H,18,21,27)
InChIKeyJQPOOATXXREKBR-UHFFFAOYSA-N
XLogP2.66
TPSA94.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-(4H-1,3,2-benzodioxaphosphinin-2-yloxy)-3-methoxybutyl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one with MolForge

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Related Compounds

1-[3-methoxy-4-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione
CID 171528676
1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3-methoxybutyl]-5-fluoro-4-sulfanylidenepyrimidin-2-one
CID 156804264
CID 171529029
CID 171529029
1-(4-hydroxy-3-methoxybutyl)-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one
CID 156803803
CID 156804377
CID 156804377
(Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide
CID 172580777
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;ethane;fluoromethane;methanol
CID 164881987
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 156804197
1-[5-[dihydroxy-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one
CID 171528639
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione;fluoromethane
CID 164882016
CID 156803986
CID 156803986
[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] cyclohexanecarboxylate
CID 172580558

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4H-1,3,2-benzodioxaphosphinin-2-yloxy)-3-methoxybutyl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one?
The IUPAC name of 1-[4-(4H-1,3,2-benzodioxaphosphinin-2-yloxy)-3-methoxybutyl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one (CID 156804174) is 1-[4-(4H-1,3,2-benzodioxaphosphinin-2-yloxy)-3-methoxybutyl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one.
What is the SMILES notation for 1-[4-(4H-1,3,2-benzodioxaphosphinin-2-yloxy)-3-methoxybutyl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one?
The canonical SMILES for 1-[4-(4H-1,3,2-benzodioxaphosphinin-2-yloxy)-3-methoxybutyl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one is COC(CCn1cc(CO)c(=S)[nH]c1=O)COP1OCc2ccccc2O1.
What is the InChIKey of 1-[4-(4H-1,3,2-benzodioxaphosphinin-2-yloxy)-3-methoxybutyl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one?
The InChIKey is JQPOOATXXREKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N2O6PS/c1-22-14(6-7-19-8-13(9-20)16(27)18-17(19)21)11-24-26-23-10-12-4-2-3-5-15(12)25-26/h2-5,8,14,20H,6-7,9-11H2,1H3,(H,18,21,27).
What are the key properties of 1-[4-(4H-1,3,2-benzodioxaphosphinin-2-yloxy)-3-methoxybutyl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one?
1-[4-(4H-1,3,2-benzodioxaphosphinin-2-yloxy)-3-methoxybutyl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one has a molecular weight of 412.40 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4H-1,3,2-benzodioxaphosphinin-2-yloxy)-3-methoxybutyl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 156804174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).