cyclohexyl 2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate

C27H37BrN3O9P — CID 25261401

About cyclohexyl 2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate

cyclohexyl 2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate (PubChem CID 25261401) has the molecular formula C27H37BrN3O9P and a molecular weight of 658.48 g/mol. Its IUPAC name is cyclohexyl 2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: cyclohexyl 2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate
• PubChem CID: 25261401
• Molecular Formula: C27H37BrN3O9P
• Molecular Weight: 658.48 g/mol
• Exact Mass: 657.15
• IUPAC Name: cyclohexyl 2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate
• SMILES: Cc1cn([C@H]2CO[C@@H](COP(=O)(NC(CC(C)C)C(=O)OC3CCCCC3)Oc3ccc(Br)cc3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C27H37BrN3O9P/c1-17(2)13-22(26(33)38-20-7-5-4-6-8-20)30-41(35,40-21-11-9-19(28)10-12-21)37-16-24-36-15-23(39-24)31-14-18(3)25(32)29-27(31)34/h9-12,14,17,20,22-24H,4-8,13,15-16H2,1-3H3,(H,30,35)(H,29,32,34)/t22?,23-,24-,41?/m1/s1
• InChIKey: BZHXSIVURQLEJW-VVVUNQQOSA-N
• XLogP: 4.56
• TPSA: 147.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.48
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate?

The IUPAC name of cyclohexyl 2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate (CID 25261401) is cyclohexyl 2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate.

What is the SMILES notation for cyclohexyl 2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate?

The canonical SMILES for cyclohexyl 2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate is Cc1cn([C@H]2CO[C@@H](COP(=O)(NC(CC(C)C)C(=O)OC3CCCCC3)Oc3ccc(Br)cc3)O2)c(=O)[nH]c1=O.

What is the InChIKey of cyclohexyl 2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate?

The InChIKey is BZHXSIVURQLEJW-VVVUNQQOSA-N. The full InChI is InChI=1S/C27H37BrN3O9P/c1-17(2)13-22(26(33)38-20-7-5-4-6-8-20)30-41(35,40-21-11-9-19(28)10-12-21)37-16-24-36-15-23(39-24)31-14-18(3)25(32)29-27(31)34/h9-12,14,17,20,22-24H,4-8,13,15-16H2,1-3H3,(H,30,35)(H,29,32,34)/t22?,23-,24-,41?/m1/s1.

What are the key properties of cyclohexyl 2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate?

cyclohexyl 2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate has a molecular weight of 658.48 g/mol, XLogP of 4.56, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 25261401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).