propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-propylsulfanylphosphoryl]amino]propanoate

C19H32N3O8PS — CID 123154845

About propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-propylsulfanylphosphoryl]amino]propanoate

propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-propylsulfanylphosphoryl]amino]propanoate (PubChem CID 123154845) has the molecular formula C19H32N3O8PS and a molecular weight of 493.52 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-propylsulfanylphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-propylsulfanylphosphoryl]amino]propanoate
• PubChem CID: 123154845
• Molecular Formula: C19H32N3O8PS
• Molecular Weight: 493.52 g/mol
• Exact Mass: 493.16
• IUPAC Name: propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-propylsulfanylphosphoryl]amino]propanoate
• SMILES: CCCSP(=O)(NC(C)C(=O)OC(C)C)OCC1CC(C)(O)C(n2ccc(=O)[nH]c2=O)O1
• InChI: InChI=1S/C19H32N3O8PS/c1-6-9-32-31(27,21-13(4)16(24)29-12(2)3)28-11-14-10-19(5,26)17(30-14)22-8-7-15(23)20-18(22)25/h7-8,12-14,17,26H,6,9-11H2,1-5H3,(H,21,27)(H,20,23,25)
• InChIKey: HOXKQUGLBOYMHC-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 148.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.52
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-propylsulfanylphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-propylsulfanylphosphoryl]amino]propanoate (CID 123154845) is propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-propylsulfanylphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-propylsulfanylphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-propylsulfanylphosphoryl]amino]propanoate is CCCSP(=O)(NC(C)C(=O)OC(C)C)OCC1CC(C)(O)C(n2ccc(=O)[nH]c2=O)O1.

What is the InChIKey of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-propylsulfanylphosphoryl]amino]propanoate?

The InChIKey is HOXKQUGLBOYMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N3O8PS/c1-6-9-32-31(27,21-13(4)16(24)29-12(2)3)28-11-14-10-19(5,26)17(30-14)22-8-7-15(23)20-18(22)25/h7-8,12-14,17,26H,6,9-11H2,1-5H3,(H,21,27)(H,20,23,25).

What are the key properties of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-propylsulfanylphosphoryl]amino]propanoate?

propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-propylsulfanylphosphoryl]amino]propanoate has a molecular weight of 493.52 g/mol, XLogP of 1.77, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-propylsulfanylphosphoryl]amino]propanoate is sourced from PubChem (CID 123154845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).