propan-2-yl 2-[[[(3R,4R,7S)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H30N3O10P — CID 155013533

About propan-2-yl 2-[[[(3R,4R,7S)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[(3R,4R,7S)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 155013533) has the molecular formula C23H30N3O10P and a molecular weight of 539.48 g/mol. Its IUPAC name is propan-2-yl 2-[[[(3R,4R,7S)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(3R,4R,7S)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 155013533
• Molecular Formula: C23H30N3O10P
• Molecular Weight: 539.48 g/mol
• Exact Mass: 539.17
• IUPAC Name: propan-2-yl 2-[[[(3R,4R,7S)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: Cc1cn([C@@H]2OC3(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)CO[C@@H]2[C@@H]3O)c(=O)[nH]c1=O
• InChI: InChI=1S/C23H30N3O10P/c1-13(2)34-21(29)15(4)25-37(31,36-16-8-6-5-7-9-16)33-12-23-11-32-17(18(23)27)20(35-23)26-10-14(3)19(28)24-22(26)30/h5-10,13,15,17-18,20,27H,11-12H2,1-4H3,(H,25,31)(H,24,28,30)/t15?,17-,18+,20-,23?,37?/m1/s1
• InChIKey: ARQIPAJOICGWMF-HMNGCXHBSA-N
• XLogP: 1.01
• TPSA: 167.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.48
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(3R,4R,7S)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(3R,4R,7S)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 155013533) is propan-2-yl 2-[[[(3R,4R,7S)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[(3R,4R,7S)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[(3R,4R,7S)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate is Cc1cn([C@@H]2OC3(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)CO[C@@H]2[C@@H]3O)c(=O)[nH]c1=O.

What is the InChIKey of propan-2-yl 2-[[[(3R,4R,7S)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is ARQIPAJOICGWMF-HMNGCXHBSA-N. The full InChI is InChI=1S/C23H30N3O10P/c1-13(2)34-21(29)15(4)25-37(31,36-16-8-6-5-7-9-16)33-12-23-11-32-17(18(23)27)20(35-23)26-10-14(3)19(28)24-22(26)30/h5-10,13,15,17-18,20,27H,11-12H2,1-4H3,(H,25,31)(H,24,28,30)/t15?,17-,18+,20-,23?,37?/m1/s1.

What are the key properties of propan-2-yl 2-[[[(3R,4R,7S)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[[(3R,4R,7S)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 539.48 g/mol, XLogP of 1.01, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(3R,4R,7S)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 155013533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).