6-dihydroxyphosphinothioyloxy-2,3-diethylpyrimidin-4-one

C8H13N2O4PS — CID 88641477

IUPAC6-dihydroxyphosphinothioyloxy-2,3-diethylpyrimidin-4-one
SMILESCCc1nc(OP(O)(O)=S)cc(=O)n1CC
InChIInChI=1S/C8H13N2O4PS/c1-3-6-9-7(14-15(12,13)16)5-8(11)10(6)4-2/h5H,3-4H2,1-2H3,(H2,12,13,16)
InChIKeyLBZZTZGXTIPKPG-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.41
Rot. Bonds4

About 6-dihydroxyphosphinothioyloxy-2,3-diethylpyrimidin-4-one

6-dihydroxyphosphinothioyloxy-2,3-diethylpyrimidin-4-one (PubChem CID 88641477) has the molecular formula C8H13N2O4PS and a molecular weight of 264.24 g/mol. Its IUPAC name is 6-dihydroxyphosphinothioyloxy-2,3-diethylpyrimidin-4-one.

Molecular Properties

Compound Name6-dihydroxyphosphinothioyloxy-2,3-diethylpyrimidin-4-one
PubChem CID88641477
Molecular FormulaC8H13N2O4PS
Molecular Weight264.24 g/mol
Exact Mass264.03
IUPAC Name6-dihydroxyphosphinothioyloxy-2,3-diethylpyrimidin-4-one
SMILESCCc1nc(OP(O)(O)=S)cc(=O)n1CC
InChIInChI=1S/C8H13N2O4PS/c1-3-6-9-7(14-15(12,13)16)5-8(11)10(6)4-2/h5H,3-4H2,1-2H3,(H2,12,13,16)
InChIKeyLBZZTZGXTIPKPG-UHFFFAOYSA-N
XLogP0.41
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-dihydroxyphosphinothioyloxy-2,3-diethylpyrimidin-4-one?
The IUPAC name of 6-dihydroxyphosphinothioyloxy-2,3-diethylpyrimidin-4-one (CID 88641477) is 6-dihydroxyphosphinothioyloxy-2,3-diethylpyrimidin-4-one.
What is the SMILES notation for 6-dihydroxyphosphinothioyloxy-2,3-diethylpyrimidin-4-one?
The canonical SMILES for 6-dihydroxyphosphinothioyloxy-2,3-diethylpyrimidin-4-one is CCc1nc(OP(O)(O)=S)cc(=O)n1CC.
What is the InChIKey of 6-dihydroxyphosphinothioyloxy-2,3-diethylpyrimidin-4-one?
The InChIKey is LBZZTZGXTIPKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N2O4PS/c1-3-6-9-7(14-15(12,13)16)5-8(11)10(6)4-2/h5H,3-4H2,1-2H3,(H2,12,13,16).
What are the key properties of 6-dihydroxyphosphinothioyloxy-2,3-diethylpyrimidin-4-one?
6-dihydroxyphosphinothioyloxy-2,3-diethylpyrimidin-4-one has a molecular weight of 264.24 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-dihydroxyphosphinothioyloxy-2,3-diethylpyrimidin-4-one is sourced from PubChem (CID 88641477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).