2-methylpropyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H30N3O10P — CID 123476352

About 2-methylpropyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2-methylpropyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 123476352) has the molecular formula C24H30N3O10P and a molecular weight of 551.49 g/mol. Its IUPAC name is 2-methylpropyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 123476352
• Molecular Formula: C24H30N3O10P
• Molecular Weight: 551.49 g/mol
• Exact Mass: 551.17
• IUPAC Name: 2-methylpropyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C#CC1(O)C(O)C(COP(=O)(NC(C)C(=O)OCC(C)C)Oc2ccccc2)OC1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C24H30N3O10P/c1-5-24(32)20(29)18(36-22(24)27-12-11-19(28)25-23(27)31)14-35-38(33,37-17-9-7-6-8-10-17)26-16(4)21(30)34-13-15(2)3/h1,6-12,15-16,18,20,22,29,32H,13-14H2,2-4H3,(H,26,33)(H,25,28,31)
• InChIKey: JYTHACTZQXMJBQ-UHFFFAOYSA-N
• XLogP: 0.54
• TPSA: 178.41 Ų
• H-Bond Donors: 4
• 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	0.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 123476352) is 2-methylpropyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for 2-methylpropyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C#CC1(O)C(O)C(COP(=O)(NC(C)C(=O)OCC(C)C)Oc2ccccc2)OC1n1ccc(=O)[nH]c1=O.

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

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

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

2-methylpropyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 551.49 g/mol, XLogP of 0.54, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123476352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).