methyl (2S)-2-[[[(2R,3S,5R)-3-hydroxy-5-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H28N3O11P — CID 134141072

About methyl (2S)-2-[[[(2R,3S,5R)-3-hydroxy-5-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

methyl (2S)-2-[[[(2R,3S,5R)-3-hydroxy-5-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 134141072) has the molecular formula C23H28N3O11P and a molecular weight of 553.46 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2R,3S,5R)-3-hydroxy-5-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(2R,3S,5R)-3-hydroxy-5-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 134141072
• Molecular Formula: C23H28N3O11P
• Molecular Weight: 553.46 g/mol
• Exact Mass: 553.15
• IUPAC Name: methyl (2S)-2-[[[(2R,3S,5R)-3-hydroxy-5-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: COC(=O)/C=C/c1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC)Oc3ccccc3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C23H28N3O11P/c1-14(22(30)34-3)25-38(32,37-16-7-5-4-6-8-16)35-13-18-17(27)11-19(36-18)26-12-15(9-10-20(28)33-2)21(29)24-23(26)31/h4-10,12,14,17-19,27H,11,13H2,1-3H3,(H,25,32)(H,24,29,31)/b10-9+/t14-,17-,18+,19+,38?/m0/s1
• InChIKey: QDWVKJQUDSCDJK-DIGWABHPSA-N
• XLogP: 0.73
• TPSA: 184.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.46
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(2R,3S,5R)-3-hydroxy-5-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[(2R,3S,5R)-3-hydroxy-5-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 134141072) is methyl (2S)-2-[[[(2R,3S,5R)-3-hydroxy-5-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[[(2R,3S,5R)-3-hydroxy-5-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[[(2R,3S,5R)-3-hydroxy-5-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is COC(=O)/C=C/c1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC)Oc3ccccc3)O2)c(=O)[nH]c1=O.

What is the InChIKey of methyl (2S)-2-[[[(2R,3S,5R)-3-hydroxy-5-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is QDWVKJQUDSCDJK-DIGWABHPSA-N. The full InChI is InChI=1S/C23H28N3O11P/c1-14(22(30)34-3)25-38(32,37-16-7-5-4-6-8-16)35-13-18-17(27)11-19(36-18)26-12-15(9-10-20(28)33-2)21(29)24-23(26)31/h4-10,12,14,17-19,27H,11,13H2,1-3H3,(H,25,32)(H,24,29,31)/b10-9+/t14-,17-,18+,19+,38?/m0/s1.

What are the key properties of methyl (2S)-2-[[[(2R,3S,5R)-3-hydroxy-5-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

methyl (2S)-2-[[[(2R,3S,5R)-3-hydroxy-5-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 553.46 g/mol, XLogP of 0.73, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(2R,3S,5R)-3-hydroxy-5-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 134141072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).