propan-2-yl 2-[[[4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate

C27H34N3O7P — CID 166922452

About propan-2-yl 2-[[[4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate

propan-2-yl 2-[[[4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate (PubChem CID 166922452) has the molecular formula C27H34N3O7P and a molecular weight of 543.56 g/mol. Its IUPAC name is propan-2-yl 2-[[[4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate
• PubChem CID: 166922452
• Molecular Formula: C27H34N3O7P
• Molecular Weight: 543.56 g/mol
• Exact Mass: 543.21
• IUPAC Name: propan-2-yl 2-[[[4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate
• SMILES: Cc1cn(C2OC(COP(NC(C)C(=O)OC(C)C)Oc3cccc4ccccc34)CC2C)c(=O)[nH]c1=O
• InChI: InChI=1S/C27H34N3O7P/c1-16(2)35-26(32)19(5)29-38(37-23-12-8-10-20-9-6-7-11-22(20)23)34-15-21-13-17(3)25(36-21)30-14-18(4)24(31)28-27(30)33/h6-12,14,16-17,19,21,25,29H,13,15H2,1-5H3,(H,28,31,33)
• InChIKey: QACDQVPKQVOPBM-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 120.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.56
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate (CID 166922452) is propan-2-yl 2-[[[4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate is Cc1cn(C2OC(COP(NC(C)C(=O)OC(C)C)Oc3cccc4ccccc34)CC2C)c(=O)[nH]c1=O.

What is the InChIKey of propan-2-yl 2-[[[4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate?

The InChIKey is QACDQVPKQVOPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N3O7P/c1-16(2)35-26(32)19(5)29-38(37-23-12-8-10-20-9-6-7-11-22(20)23)34-15-21-13-17(3)25(36-21)30-14-18(4)24(31)28-27(30)33/h6-12,14,16-17,19,21,25,29H,13,15H2,1-5H3,(H,28,31,33).

What are the key properties of propan-2-yl 2-[[[4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate?

propan-2-yl 2-[[[4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate has a molecular weight of 543.56 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate is sourced from PubChem (CID 166922452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).