methyl 2-[(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]acetate

C22H26N3O10P — CID 56849747

About methyl 2-[(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]acetate

methyl 2-[(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]acetate (PubChem CID 56849747) has the molecular formula C22H26N3O10P and a molecular weight of 523.44 g/mol. Its IUPAC name is methyl 2-[(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
• PubChem CID: 56849747
• Molecular Formula: C22H26N3O10P
• Molecular Weight: 523.44 g/mol
• Exact Mass: 523.14
• IUPAC Name: methyl 2-[(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
• SMILES: COC(=O)CN(CC(=O)OC)[P@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1
• InChI: InChI=1S/C22H26N3O10P/c1-15-11-25(22(29)23-21(15)28)18-10-9-17(34-18)14-33-36(30,35-16-7-5-4-6-8-16)24(12-19(26)31-2)13-20(27)32-3/h4-11,17-18H,12-14H2,1-3H3,(H,23,28,29)/t17-,18+,36-/m0/s1
• InChIKey: SLZFODQVHSJFBD-NBYVMAFQSA-N
• XLogP: 1.15
• TPSA: 155.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.44
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?

The IUPAC name of methyl 2-[(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]acetate (CID 56849747) is methyl 2-[(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]acetate.

What is the SMILES notation for methyl 2-[(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?

The canonical SMILES for methyl 2-[(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]acetate is COC(=O)CN(CC(=O)OC)[P@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1.

What is the InChIKey of methyl 2-[(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?

The InChIKey is SLZFODQVHSJFBD-NBYVMAFQSA-N. The full InChI is InChI=1S/C22H26N3O10P/c1-15-11-25(22(29)23-21(15)28)18-10-9-17(34-18)14-33-36(30,35-16-7-5-4-6-8-16)24(12-19(26)31-2)13-20(27)32-3/h4-11,17-18H,12-14H2,1-3H3,(H,23,28,29)/t17-,18+,36-/m0/s1.

What are the key properties of methyl 2-[(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?

methyl 2-[(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]acetate has a molecular weight of 523.44 g/mol, XLogP of 1.15, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]acetate is sourced from PubChem (CID 56849747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).