propan-2-yl 2-[[[4-hydroxy-3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C22H28N3O8PS — CID 123545863

About propan-2-yl 2-[[[4-hydroxy-3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[4-hydroxy-3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 123545863) has the molecular formula C22H28N3O8PS and a molecular weight of 525.52 g/mol. Its IUPAC name is propan-2-yl 2-[[[4-hydroxy-3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[4-hydroxy-3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 123545863
• Molecular Formula: C22H28N3O8PS
• Molecular Weight: 525.52 g/mol
• Exact Mass: 525.13
• IUPAC Name: propan-2-yl 2-[[[4-hydroxy-3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OCC12CC1C(O)C(n1ccc(=O)[nH]c1=S)O2)Oc1ccccc1
• InChI: InChI=1S/C22H28N3O8PS/c1-13(2)31-20(28)14(3)24-34(29,33-15-7-5-4-6-8-15)30-12-22-11-16(22)18(27)19(32-22)25-10-9-17(26)23-21(25)35/h4-10,13-14,16,18-19,27H,11-12H2,1-3H3,(H,24,29)(H,23,26,35)
• InChIKey: KXOCHDNHNDMNOA-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 141.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.52
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[4-hydroxy-3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[4-hydroxy-3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 123545863) is propan-2-yl 2-[[[4-hydroxy-3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[4-hydroxy-3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[4-hydroxy-3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OCC12CC1C(O)C(n1ccc(=O)[nH]c1=S)O2)Oc1ccccc1.

What is the InChIKey of propan-2-yl 2-[[[4-hydroxy-3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is KXOCHDNHNDMNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N3O8PS/c1-13(2)31-20(28)14(3)24-34(29,33-15-7-5-4-6-8-15)30-12-22-11-16(22)18(27)19(32-22)25-10-9-17(26)23-21(25)35/h4-10,13-14,16,18-19,27H,11-12H2,1-3H3,(H,24,29)(H,23,26,35).

What are the key properties of propan-2-yl 2-[[[4-hydroxy-3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[[4-hydroxy-3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 525.52 g/mol, XLogP of 2.69, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[4-hydroxy-3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123545863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).