1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one

C16H18N2O6PS+ — CID 153342383

IUPAC1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
SMILESO=c1[nH]c(=S)ccn1C1CCC(CO[P+]2(O)OCc3ccccc3O2)O1
InChIInChI=1S/C16H17N2O6PS/c19-16-17-14(26)7-8-18(16)15-6-5-12(23-15)10-22-25(20)21-9-11-3-1-2-4-13(11)24-25/h1-4,7-8,12,15,20H,5-6,9-10H2/p+1
InChIKeyVGFHGMVZHDGKPT-UHFFFAOYSA-O
MW397.37 g/mol
LogP2.88
Rot. Bonds4

About 1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one

1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one (PubChem CID 153342383) has the molecular formula C16H18N2O6PS+ and a molecular weight of 397.37 g/mol. Its IUPAC name is 1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

Compound Name1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
PubChem CID153342383
Molecular FormulaC16H18N2O6PS+
Molecular Weight397.37 g/mol
Exact Mass397.06
IUPAC Name1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
SMILESO=c1[nH]c(=S)ccn1C1CCC(CO[P+]2(O)OCc3ccccc3O2)O1
InChIInChI=1S/C16H17N2O6PS/c19-16-17-14(26)7-8-18(16)15-6-5-12(23-15)10-22-25(20)21-9-11-3-1-2-4-13(11)24-25/h1-4,7-8,12,15,20H,5-6,9-10H2/p+1
InChIKeyVGFHGMVZHDGKPT-UHFFFAOYSA-O
XLogP2.88
TPSA94.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 52.88
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-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one with MolForge

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Related Compounds

5-chloro-1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 153342035
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 156804197
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;ethane;fluoromethane;methanol
CID 164881987
9-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-6-methoxypurin-2-amine
CID 164882292
1-[5-[(2-hydroxy-6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
CID 171528693
1-(5-methyloxolan-2-yl)-4-sulfanylidenepyrimidin-2-one
CID 153342147
methanol;1-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145071309
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione;fluoromethane
CID 164882016
(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolane-2-carbaldehyde
CID 156804266
1-[(2R,5S)-5-(phosphorosooxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70849208
CID 171528782
CID 171528782
CID 153341880
CID 153341880

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
The IUPAC name of 1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one (CID 153342383) is 1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one.
What is the SMILES notation for 1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
The canonical SMILES for 1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one is O=c1[nH]c(=S)ccn1C1CCC(CO[P+]2(O)OCc3ccccc3O2)O1.
What is the InChIKey of 1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
The InChIKey is VGFHGMVZHDGKPT-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17N2O6PS/c19-16-17-14(26)7-8-18(16)15-6-5-12(23-15)10-22-25(20)21-9-11-3-1-2-4-13(11)24-25/h1-4,7-8,12,15,20H,5-6,9-10H2/p+1.
What are the key properties of 1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one has a molecular weight of 397.37 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 153342383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).