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

C22H28N3O8PS — CID 5480665

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

methyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate (PubChem CID 5480665) has the molecular formula C22H28N3O8PS and a molecular weight of 525.52 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate
• PubChem CID: 5480665
• Molecular Formula: C22H28N3O8PS
• Molecular Weight: 525.52 g/mol
• Exact Mass: 525.13
• IUPAC Name: methyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate
• SMILES: COC(=O)[C@H](CCSC)NP(=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1
• InChI: InChI=1S/C22H28N3O8PS/c1-15-13-25(22(28)23-20(15)26)19-10-9-17(32-19)14-31-34(29,33-16-7-5-4-6-8-16)24-18(11-12-35-3)21(27)30-2/h4-10,13,17-19H,11-12,14H2,1-3H3,(H,24,29)(H,23,26,28)/t17-,18-,19+,34?/m0/s1
• InChIKey: QKVMGILNMXGDPF-LJESXOLPSA-N
• XLogP: 2.39
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.52
LogP ≤ 5	2.39
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 methyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate?

The IUPAC name of methyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate (CID 5480665) is methyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate.

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

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

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

The InChIKey is QKVMGILNMXGDPF-LJESXOLPSA-N. The full InChI is InChI=1S/C22H28N3O8PS/c1-15-13-25(22(28)23-20(15)26)19-10-9-17(32-19)14-31-34(29,33-16-7-5-4-6-8-16)24-18(11-12-35-3)21(27)30-2/h4-10,13,17-19H,11-12,14H2,1-3H3,(H,24,29)(H,23,26,28)/t17-,18-,19+,34?/m0/s1.

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

methyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate has a molecular weight of 525.52 g/mol, XLogP of 2.39, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 5480665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).