3-phenylpropyl 2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C28H32N3O8P — CID 100930246

About 3-phenylpropyl 2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

3-phenylpropyl 2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 100930246) has the molecular formula C28H32N3O8P and a molecular weight of 569.55 g/mol. Its IUPAC name is 3-phenylpropyl 2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 3-phenylpropyl 2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 100930246
• Molecular Formula: C28H32N3O8P
• Molecular Weight: 569.55 g/mol
• Exact Mass: 569.19
• IUPAC Name: 3-phenylpropyl 2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: Cc1cn([C@H]2C=C[C@@H](COP(=O)(NC(C)C(=O)OCCCc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C28H32N3O8P/c1-20-18-31(28(34)29-26(20)32)25-16-15-24(38-25)19-37-40(35,39-23-13-7-4-8-14-23)30-21(2)27(33)36-17-9-12-22-10-5-3-6-11-22/h3-8,10-11,13-16,18,21,24-25H,9,12,17,19H2,1-2H3,(H,30,35)(H,29,32,34)/t21?,24-,25+,40?/m0/s1
• InChIKey: BCSIKWCIVBYRTN-SYVHHANASA-N
• XLogP: 3.66
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.55
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 3-phenylpropyl 2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 100930246) is 3-phenylpropyl 2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 3-phenylpropyl 2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 3-phenylpropyl 2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is Cc1cn([C@H]2C=C[C@@H](COP(=O)(NC(C)C(=O)OCCCc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O.

What is the InChIKey of 3-phenylpropyl 2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is BCSIKWCIVBYRTN-SYVHHANASA-N. The full InChI is InChI=1S/C28H32N3O8P/c1-20-18-31(28(34)29-26(20)32)25-16-15-24(38-25)19-37-40(35,39-23-13-7-4-8-14-23)30-21(2)27(33)36-17-9-12-22-10-5-3-6-11-22/h3-8,10-11,13-16,18,21,24-25H,9,12,17,19H2,1-2H3,(H,30,35)(H,29,32,34)/t21?,24-,25+,40?/m0/s1.

What are the key properties of 3-phenylpropyl 2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

3-phenylpropyl 2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 569.55 g/mol, XLogP of 3.66, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenylpropyl 2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 100930246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).