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

C23H28N3O10P — CID 101009237

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

(4S)-5-methoxy-4-[methyl-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-5-oxopentanoic acid (PubChem CID 101009237) has the molecular formula C23H28N3O10P and a molecular weight of 537.46 g/mol. Its IUPAC name is (4S)-5-methoxy-4-[methyl-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-methoxy-4-[methyl-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-5-oxopentanoic acid
• PubChem CID: 101009237
• Molecular Formula: C23H28N3O10P
• Molecular Weight: 537.46 g/mol
• Exact Mass: 537.15
• IUPAC Name: (4S)-5-methoxy-4-[methyl-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-5-oxopentanoic acid
• SMILES: COC(=O)[C@H](CCC(=O)O)N(C)P(=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1
• InChI: InChI=1S/C23H28N3O10P/c1-15-13-26(23(31)24-21(15)29)19-11-9-17(35-19)14-34-37(32,36-16-7-5-4-6-8-16)25(2)18(22(30)33-3)10-12-20(27)28/h4-9,11,13,17-19H,10,12,14H2,1-3H3,(H,27,28)(H,24,29,31)/t17-,18-,19+,37?/m0/s1
• InChIKey: TUHFHHIGXUXOIL-PVFXDBBOSA-N
• XLogP: 1.84
• TPSA: 166.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.46
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 (4S)-5-methoxy-4-[methyl-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-methoxy-4-[methyl-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-5-oxopentanoic acid (CID 101009237) is (4S)-5-methoxy-4-[methyl-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is TUHFHHIGXUXOIL-PVFXDBBOSA-N. The full InChI is InChI=1S/C23H28N3O10P/c1-15-13-26(23(31)24-21(15)29)19-11-9-17(35-19)14-34-37(32,36-16-7-5-4-6-8-16)25(2)18(22(30)33-3)10-12-20(27)28/h4-9,11,13,17-19H,10,12,14H2,1-3H3,(H,27,28)(H,24,29,31)/t17-,18-,19+,37?/m0/s1.

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

(4S)-5-methoxy-4-[methyl-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-5-oxopentanoic acid has a molecular weight of 537.46 g/mol, XLogP of 1.84, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-methoxy-4-[methyl-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 101009237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).