N-[1-[(1R,3R,4S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide

C25H35N4O5P — CID 88935647

About N-[1-[(1R,3R,4S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide

N-[1-[(1R,3R,4S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide (PubChem CID 88935647) has the molecular formula C25H35N4O5P and a molecular weight of 503.56 g/mol. Its IUPAC name is N-[1-[(1R,3R,4S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(1R,3R,4S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 88935647
• Molecular Formula: C25H35N4O5P
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.24
• IUPAC Name: N-[1-[(1R,3R,4S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
• SMILES: [2H]C[C@@]12CO[C@@H](C1OP(C)N(C(C)C)C(C)C)[C@H](n1cc(C)c(NC(=O)c3ccccc3)nc1=O)O2
• InChI: InChI=1S/C25H35N4O5P/c1-15(2)29(16(3)4)35(7)34-20-19-23(33-25(20,6)14-32-19)28-13-17(5)21(27-24(28)31)26-22(30)18-11-9-8-10-12-18/h8-13,15-16,19-20,23H,14H2,1-7H3,(H,26,27,30,31)/t19-,20?,23+,25+,35?/m0/s1/i6D
• InChIKey: DYTWHEAUIVZHDA-IBZHGNIUSA-N
• XLogP: 3.94
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1R,3R,4S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(1R,3R,4S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide (CID 88935647) is N-[1-[(1R,3R,4S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[(1R,3R,4S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[(1R,3R,4S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide is [2H]C[C@@]12CO[C@@H](C1OP(C)N(C(C)C)C(C)C)[C@H](n1cc(C)c(NC(=O)c3ccccc3)nc1=O)O2.

What is the InChIKey of N-[1-[(1R,3R,4S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is DYTWHEAUIVZHDA-IBZHGNIUSA-N. The full InChI is InChI=1S/C25H35N4O5P/c1-15(2)29(16(3)4)35(7)34-20-19-23(33-25(20,6)14-32-19)28-13-17(5)21(27-24(28)31)26-22(30)18-11-9-8-10-12-18/h8-13,15-16,19-20,23H,14H2,1-7H3,(H,26,27,30,31)/t19-,20?,23+,25+,35?/m0/s1/i6D.

What are the key properties of N-[1-[(1R,3R,4S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?

N-[1-[(1R,3R,4S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 503.56 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1R,3R,4S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 88935647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).