propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-3-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H30N3O10P — CID 123860984

About propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-3-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-3-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 123860984) has the molecular formula C24H30N3O10P and a molecular weight of 551.49 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-3-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-3-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 123860984
• Molecular Formula: C24H30N3O10P
• Molecular Weight: 551.49 g/mol
• Exact Mass: 551.17
• IUPAC Name: propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-3-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C#CC1C(n2ccc(=O)[nH]c2=O)OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)C1(O)OC
• InChI: InChI=1S/C24H30N3O10P/c1-6-18-21(27-13-12-20(28)25-23(27)30)36-19(24(18,31)33-5)14-34-38(32,37-17-10-8-7-9-11-17)26-16(4)22(29)35-15(2)3/h1,7-13,15-16,18-19,21,31H,14H2,2-5H3,(H,26,32)(H,25,28,30)
• InChIKey: POEBHZBUKPGFQF-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 167.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.49
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-3-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-3-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 123860984) is propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-3-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-3-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-3-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C#CC1C(n2ccc(=O)[nH]c2=O)OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)C1(O)OC.

What is the InChIKey of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-3-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is POEBHZBUKPGFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N3O10P/c1-6-18-21(27-13-12-20(28)25-23(27)30)36-19(24(18,31)33-5)14-34-38(32,37-17-10-8-7-9-11-17)26-16(4)22(29)35-15(2)3/h1,7-13,15-16,18-19,21,31H,14H2,2-5H3,(H,26,32)(H,25,28,30).

What are the key properties of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-3-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-3-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 551.49 g/mol, XLogP of 1.15, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-3-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123860984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).