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

C19H24N2O6PS+ — CID 171528693

IUPAC1-[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
SMILESCc1cc(C)c2c(c1)CO[P+](O)(OCC1CCC(n3cc(C)c(=O)[nH]c3=S)O1)O2
InChIInChI=1S/C19H23N2O6PS/c1-11-6-12(2)17-14(7-11)9-24-28(23,27-17)25-10-15-4-5-16(26-15)21-8-13(3)18(22)20-19(21)29/h6-8,15-16,23H,4-5,9-10H2,1-3H3/p+1
InChIKeyKUCJWFPSSOPABT-UHFFFAOYSA-O
MW439.45 g/mol
LogP3.80
Rot. Bonds4

About 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

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 (PubChem CID 171528693) has the molecular formula C19H24N2O6PS+ and a molecular weight of 439.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID171528693
Molecular FormulaC19H24N2O6PS+
Molecular Weight439.45 g/mol
Exact Mass439.11
IUPAC Name1-[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
SMILESCc1cc(C)c2c(c1)CO[P+](O)(OCC1CCC(n3cc(C)c(=O)[nH]c3=S)O1)O2
InChIInChI=1S/C19H23N2O6PS/c1-11-6-12(2)17-14(7-11)9-24-28(23,27-17)25-10-15-4-5-16(26-15)21-8-13(3)18(22)20-19(21)29/h6-8,15-16,23H,4-5,9-10H2,1-3H3/p+1
InChIKeyKUCJWFPSSOPABT-UHFFFAOYSA-O
XLogP3.80
TPSA94.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 53.80
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-6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-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-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
CID 171529056
1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 153342383
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propanoate
CID 67831429
methanethiol;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxythallium
CID 142985854
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate
CID 164881982
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hypoiodite
CID 170193041
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphinous acid
CID 166965850
ethane;[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hypoiodite
CID 142985863
[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 6993211
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 4319719
1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 153341978

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c2c(c1)CO[P+](O)(OCC1CCC(n3cc(C)c(=O)[nH]c3=S)O1)O2.
What is the InChIKey of 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?
The InChIKey is KUCJWFPSSOPABT-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23N2O6PS/c1-11-6-12(2)17-14(7-11)9-24-28(23,27-17)25-10-15-4-5-16(26-15)21-8-13(3)18(22)20-19(21)29/h6-8,15-16,23H,4-5,9-10H2,1-3H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 439.45 g/mol, XLogP of 3.80, 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-6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 171528693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).