5-methyl-1-[(1R,3S,4R,7S)-7-[methyl(phosphoroso)boranyl]-1-[[methyl(phosphoroso)boranyl]methyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione

C13H18B2N2O6P2 — CID 167542295

About 5-methyl-1-[(1R,3S,4R,7S)-7-[methyl(phosphoroso)boranyl]-1-[[methyl(phosphoroso)boranyl]methyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione

5-methyl-1-[(1R,3S,4R,7S)-7-[methyl(phosphoroso)boranyl]-1-[[methyl(phosphoroso)boranyl]methyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione (PubChem CID 167542295) has the molecular formula C13H18B2N2O6P2 and a molecular weight of 381.87 g/mol. Its IUPAC name is 5-methyl-1-[(1R,3S,4R,7S)-7-[methyl(phosphoroso)boranyl]-1-[[methyl(phosphoroso)boranyl]methyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-methyl-1-[(1R,3S,4R,7S)-7-[methyl(phosphoroso)boranyl]-1-[[methyl(phosphoroso)boranyl]methyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
• PubChem CID: 167542295
• Molecular Formula: C13H18B2N2O6P2
• Molecular Weight: 381.87 g/mol
• Exact Mass: 382.08
• IUPAC Name: 5-methyl-1-[(1R,3S,4R,7S)-7-[methyl(phosphoroso)boranyl]-1-[[methyl(phosphoroso)boranyl]methyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
• SMILES: CB(C[C@@]12CO[C@@H]([C@@H](n3cc(C)c(=O)[nH]c3=O)O1)[C@@H]2B(C)P=O)P=O
• InChI: InChI=1S/C13H18B2N2O6P2/c1-7-4-17(12(19)16-10(7)18)11-8-9(15(3)25-21)13(23-11,6-22-8)5-14(2)24-20/h4,8-9,11H,5-6H2,1-3H3,(H,16,18,19)/t8-,9+,11+,13+/m1/s1
• InChIKey: HMJQFGMXTQRNIZ-KOVQTIFSSA-N
• XLogP: 1.71
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.87
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(1R,3S,4R,7S)-7-[methyl(phosphoroso)boranyl]-1-[[methyl(phosphoroso)boranyl]methyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione?

The IUPAC name of 5-methyl-1-[(1R,3S,4R,7S)-7-[methyl(phosphoroso)boranyl]-1-[[methyl(phosphoroso)boranyl]methyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione (CID 167542295) is 5-methyl-1-[(1R,3S,4R,7S)-7-[methyl(phosphoroso)boranyl]-1-[[methyl(phosphoroso)boranyl]methyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 5-methyl-1-[(1R,3S,4R,7S)-7-[methyl(phosphoroso)boranyl]-1-[[methyl(phosphoroso)boranyl]methyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione?

The canonical SMILES for 5-methyl-1-[(1R,3S,4R,7S)-7-[methyl(phosphoroso)boranyl]-1-[[methyl(phosphoroso)boranyl]methyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione is CB(C[C@@]12CO[C@@H]([C@@H](n3cc(C)c(=O)[nH]c3=O)O1)[C@@H]2B(C)P=O)P=O.

What is the InChIKey of 5-methyl-1-[(1R,3S,4R,7S)-7-[methyl(phosphoroso)boranyl]-1-[[methyl(phosphoroso)boranyl]methyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione?

The InChIKey is HMJQFGMXTQRNIZ-KOVQTIFSSA-N. The full InChI is InChI=1S/C13H18B2N2O6P2/c1-7-4-17(12(19)16-10(7)18)11-8-9(15(3)25-21)13(23-11,6-22-8)5-14(2)24-20/h4,8-9,11H,5-6H2,1-3H3,(H,16,18,19)/t8-,9+,11+,13+/m1/s1.

What are the key properties of 5-methyl-1-[(1R,3S,4R,7S)-7-[methyl(phosphoroso)boranyl]-1-[[methyl(phosphoroso)boranyl]methyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione?

5-methyl-1-[(1R,3S,4R,7S)-7-[methyl(phosphoroso)boranyl]-1-[[methyl(phosphoroso)boranyl]methyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione has a molecular weight of 381.87 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-1-[(1R,3S,4R,7S)-7-[methyl(phosphoroso)boranyl]-1-[[methyl(phosphoroso)boranyl]methyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 167542295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).