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

C20H23BrN3O8P — CID 516170

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

methyl (2S)-2-[[(2-bromophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 516170) has the molecular formula C20H23BrN3O8P and a molecular weight of 544.30 g/mol. Its IUPAC name is methyl (2S)-2-[[(2-bromophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2-bromophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
• PubChem CID: 516170
• Molecular Formula: C20H23BrN3O8P
• Molecular Weight: 544.30 g/mol
• Exact Mass: 543.04
• IUPAC Name: methyl (2S)-2-[[(2-bromophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
• SMILES: COC(=O)[C@H](C)NP(=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1Br
• InChI: InChI=1S/C20H23BrN3O8P/c1-12-10-24(20(27)22-18(12)25)17-9-8-14(31-17)11-30-33(28,23-13(2)19(26)29-3)32-16-7-5-4-6-15(16)21/h4-10,13-14,17H,11H2,1-3H3,(H,23,28)(H,22,25,27)/t13-,14-,17+,33?/m0/s1
• InChIKey: UISSFMDHBIPLQH-OXLJJGGYSA-N
• XLogP: 2.42
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.30
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'}

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[[(2-bromophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate (CID 516170) is methyl (2S)-2-[[(2-bromophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate.

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

The canonical SMILES for methyl (2S)-2-[[(2-bromophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1Br.

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

The InChIKey is UISSFMDHBIPLQH-OXLJJGGYSA-N. The full InChI is InChI=1S/C20H23BrN3O8P/c1-12-10-24(20(27)22-18(12)25)17-9-8-14(31-17)11-30-33(28,23-13(2)19(26)29-3)32-16-7-5-4-6-15(16)21/h4-10,13-14,17H,11H2,1-3H3,(H,23,28)(H,22,25,27)/t13-,14-,17+,33?/m0/s1.

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

methyl (2S)-2-[[(2-bromophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 544.30 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-[[(2-bromophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 516170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).