methyl (2S)-2-[[(4-bromophenoxy)-[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy]phosphoryl]amino]propanoate

C22H23BrN3O8P — CID 177261331

About methyl (2S)-2-[[(4-bromophenoxy)-[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy]phosphoryl]amino]propanoate

methyl (2S)-2-[[(4-bromophenoxy)-[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 177261331) has the molecular formula C22H23BrN3O8P and a molecular weight of 568.32 g/mol. Its IUPAC name is methyl (2S)-2-[[(4-bromophenoxy)-[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(4-bromophenoxy)-[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy]phosphoryl]amino]propanoate
• PubChem CID: 177261331
• Molecular Formula: C22H23BrN3O8P
• Molecular Weight: 568.32 g/mol
• Exact Mass: 567.04
• IUPAC Name: methyl (2S)-2-[[(4-bromophenoxy)-[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy]phosphoryl]amino]propanoate
• SMILES: C#C[C@@]1(CO[P@@](=O)(N[C@@H](C)C(=O)OC)Oc2ccc(Br)cc2)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
• InChI: InChI=1S/C22H23BrN3O8P/c1-5-22(11-10-18(33-22)26-12-14(2)19(27)24-21(26)29)13-32-35(30,25-15(3)20(28)31-4)34-17-8-6-16(23)7-9-17/h1,6-12,15,18H,13H2,2-4H3,(H,25,30)(H,24,27,29)/t15-,18+,22-,35-/m0/s1
• InChIKey: ZXIDSEJUUMFXEQ-AQRUFTFWSA-N
• XLogP: 2.42
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.32
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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 methyl (2S)-2-[[(4-bromophenoxy)-[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy]phosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[(4-bromophenoxy)-[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy]phosphoryl]amino]propanoate (CID 177261331) is methyl (2S)-2-[[(4-bromophenoxy)-[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[(4-bromophenoxy)-[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy]phosphoryl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[(4-bromophenoxy)-[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy]phosphoryl]amino]propanoate is C#C[C@@]1(CO[P@@](=O)(N[C@@H](C)C(=O)OC)Oc2ccc(Br)cc2)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1.

What is the InChIKey of methyl (2S)-2-[[(4-bromophenoxy)-[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy]phosphoryl]amino]propanoate?

The InChIKey is ZXIDSEJUUMFXEQ-AQRUFTFWSA-N. The full InChI is InChI=1S/C22H23BrN3O8P/c1-5-22(11-10-18(33-22)26-12-14(2)19(27)24-21(26)29)13-32-35(30,25-15(3)20(28)31-4)34-17-8-6-16(23)7-9-17/h1,6-12,15,18H,13H2,2-4H3,(H,25,30)(H,24,27,29)/t15-,18+,22-,35-/m0/s1.

What are the key properties of methyl (2S)-2-[[(4-bromophenoxy)-[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy]phosphoryl]amino]propanoate?

methyl (2S)-2-[[(4-bromophenoxy)-[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 568.32 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(4-bromophenoxy)-[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 177261331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).