6-dihydroxyphosphinothioyloxy-3-methyl-2-propan-2-ylpyrimidin-4-one

C8H13N2O4PS — CID 88641498

IUPAC6-dihydroxyphosphinothioyloxy-3-methyl-2-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1nc(OP(O)(O)=S)cc(=O)n1C
InChIInChI=1S/C8H13N2O4PS/c1-5(2)8-9-6(14-15(12,13)16)4-7(11)10(8)3/h4-5H,1-3H3,(H2,12,13,16)
InChIKeyQBLNWSIZMCBSEC-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.49
Rot. Bonds3

About 6-dihydroxyphosphinothioyloxy-3-methyl-2-propan-2-ylpyrimidin-4-one

6-dihydroxyphosphinothioyloxy-3-methyl-2-propan-2-ylpyrimidin-4-one (PubChem CID 88641498) has the molecular formula C8H13N2O4PS and a molecular weight of 264.24 g/mol. Its IUPAC name is 6-dihydroxyphosphinothioyloxy-3-methyl-2-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name6-dihydroxyphosphinothioyloxy-3-methyl-2-propan-2-ylpyrimidin-4-one
PubChem CID88641498
Molecular FormulaC8H13N2O4PS
Molecular Weight264.24 g/mol
Exact Mass264.03
IUPAC Name6-dihydroxyphosphinothioyloxy-3-methyl-2-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1nc(OP(O)(O)=S)cc(=O)n1C
InChIInChI=1S/C8H13N2O4PS/c1-5(2)8-9-6(14-15(12,13)16)4-7(11)10(8)3/h4-5H,1-3H3,(H2,12,13,16)
InChIKeyQBLNWSIZMCBSEC-UHFFFAOYSA-N
XLogP0.49
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.49
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-3-methyl-2-propan-2-ylpyrimidin-4-one?
The IUPAC name of 6-dihydroxyphosphinothioyloxy-3-methyl-2-propan-2-ylpyrimidin-4-one (CID 88641498) is 6-dihydroxyphosphinothioyloxy-3-methyl-2-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 6-dihydroxyphosphinothioyloxy-3-methyl-2-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 6-dihydroxyphosphinothioyloxy-3-methyl-2-propan-2-ylpyrimidin-4-one is CC(C)c1nc(OP(O)(O)=S)cc(=O)n1C.
What is the InChIKey of 6-dihydroxyphosphinothioyloxy-3-methyl-2-propan-2-ylpyrimidin-4-one?
The InChIKey is QBLNWSIZMCBSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N2O4PS/c1-5(2)8-9-6(14-15(12,13)16)4-7(11)10(8)3/h4-5H,1-3H3,(H2,12,13,16).
What are the key properties of 6-dihydroxyphosphinothioyloxy-3-methyl-2-propan-2-ylpyrimidin-4-one?
6-dihydroxyphosphinothioyloxy-3-methyl-2-propan-2-ylpyrimidin-4-one has a molecular weight of 264.24 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-dihydroxyphosphinothioyloxy-3-methyl-2-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 88641498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).