benzyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate

C34H32N3O8P — CID 177261315

About benzyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate

benzyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate (PubChem CID 177261315) has the molecular formula C34H32N3O8P and a molecular weight of 641.62 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
• PubChem CID: 177261315
• Molecular Formula: C34H32N3O8P
• Molecular Weight: 641.62 g/mol
• Exact Mass: 641.19
• IUPAC Name: benzyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
• SMILES: C#C[C@@]1(CO[P@@](=O)(N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)Oc2ccccc2)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
• InChI: InChI=1S/C34H32N3O8P/c1-3-34(20-19-30(44-34)37-22-25(2)31(38)35-33(37)40)24-43-46(41,45-28-17-11-6-12-18-28)36-29(21-26-13-7-4-8-14-26)32(39)42-23-27-15-9-5-10-16-27/h1,4-20,22,29-30H,21,23-24H2,2H3,(H,36,41)(H,35,38,40)/t29-,30+,34-,46-/m0/s1
• InChIKey: CSWAHAHXDPTULA-QQPJCUMOSA-N
• XLogP: 4.45
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.62
LogP ≤ 5	4.45
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 benzyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?

The IUPAC name of benzyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate (CID 177261315) is benzyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate.

What is the SMILES notation for benzyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?

The canonical SMILES for benzyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate is C#C[C@@]1(CO[P@@](=O)(N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)Oc2ccccc2)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1.

What is the InChIKey of benzyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?

The InChIKey is CSWAHAHXDPTULA-QQPJCUMOSA-N. The full InChI is InChI=1S/C34H32N3O8P/c1-3-34(20-19-30(44-34)37-22-25(2)31(38)35-33(37)40)24-43-46(41,45-28-17-11-6-12-18-28)36-29(21-26-13-7-4-8-14-26)32(39)42-23-27-15-9-5-10-16-27/h1,4-20,22,29-30H,21,23-24H2,2H3,(H,36,41)(H,35,38,40)/t29-,30+,34-,46-/m0/s1.

What are the key properties of benzyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?

benzyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate has a molecular weight of 641.62 g/mol, XLogP of 4.45, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 177261315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).