2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxyphosphanyl-(4-chlorophenyl)sulfanylamino]propanal

C19H24ClN4O4PS — CID 143708479

IUPAC2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxyphosphanyl-(4-chlorophenyl)sulfanylamino]propanal
SMILESCC1CC(COPN(Sc2ccc(Cl)cc2)C(C)C=O)OC1n1ccc(N)nc1=O
InChIInChI=1S/C19H24ClN4O4PS/c1-12-9-15(28-18(12)23-8-7-17(21)22-19(23)26)11-27-29-24(13(2)10-25)30-16-5-3-14(20)4-6-16/h3-8,10,12-13,15,18,29H,9,11H2,1-2H3,(H2,21,22,26)
InChIKeyFUDOKZRJJVOADH-UHFFFAOYSA-N
MW470.92 g/mol
LogP3.52
Rot. Bonds9

About 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxyphosphanyl-(4-chlorophenyl)sulfanylamino]propanal

2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxyphosphanyl-(4-chlorophenyl)sulfanylamino]propanal (PubChem CID 143708479) has the molecular formula C19H24ClN4O4PS and a molecular weight of 470.92 g/mol. Its IUPAC name is 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxyphosphanyl-(4-chlorophenyl)sulfanylamino]propanal.

Molecular Properties

Compound Name2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxyphosphanyl-(4-chlorophenyl)sulfanylamino]propanal
PubChem CID143708479
Molecular FormulaC19H24ClN4O4PS
Molecular Weight470.92 g/mol
Exact Mass470.09
IUPAC Name2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxyphosphanyl-(4-chlorophenyl)sulfanylamino]propanal
SMILESCC1CC(COPN(Sc2ccc(Cl)cc2)C(C)C=O)OC1n1ccc(N)nc1=O
InChIInChI=1S/C19H24ClN4O4PS/c1-12-9-15(28-18(12)23-8-7-17(21)22-19(23)26)11-27-29-24(13(2)10-25)30-16-5-3-14(20)4-6-16/h3-8,10,12-13,15,18,29H,9,11H2,1-2H3,(H2,21,22,26)
InChIKeyFUDOKZRJJVOADH-UHFFFAOYSA-N
XLogP3.52
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.92
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxyphosphanyl-(4-chlorophenyl)sulfanylamino]propanal?
The IUPAC name of 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxyphosphanyl-(4-chlorophenyl)sulfanylamino]propanal (CID 143708479) is 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxyphosphanyl-(4-chlorophenyl)sulfanylamino]propanal.
What is the SMILES notation for 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxyphosphanyl-(4-chlorophenyl)sulfanylamino]propanal?
The canonical SMILES for 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxyphosphanyl-(4-chlorophenyl)sulfanylamino]propanal is CC1CC(COPN(Sc2ccc(Cl)cc2)C(C)C=O)OC1n1ccc(N)nc1=O.
What is the InChIKey of 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxyphosphanyl-(4-chlorophenyl)sulfanylamino]propanal?
The InChIKey is FUDOKZRJJVOADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN4O4PS/c1-12-9-15(28-18(12)23-8-7-17(21)22-19(23)26)11-27-29-24(13(2)10-25)30-16-5-3-14(20)4-6-16/h3-8,10,12-13,15,18,29H,9,11H2,1-2H3,(H2,21,22,26).
What are the key properties of 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxyphosphanyl-(4-chlorophenyl)sulfanylamino]propanal?
2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxyphosphanyl-(4-chlorophenyl)sulfanylamino]propanal has a molecular weight of 470.92 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxyphosphanyl-(4-chlorophenyl)sulfanylamino]propanal is sourced from PubChem (CID 143708479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).