4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3,3-difluorooxolan-2-yl]pyrimidin-2-one;ethane;octanoic acid

C26H38F2N3O7P — CID 142525049

About 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3,3-difluorooxolan-2-yl]pyrimidin-2-one;ethane;octanoic acid

4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3,3-difluorooxolan-2-yl]pyrimidin-2-one;ethane;octanoic acid (PubChem CID 142525049) has the molecular formula C26H38F2N3O7P and a molecular weight of 573.57 g/mol. Its IUPAC name is 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3,3-difluorooxolan-2-yl]pyrimidin-2-one;ethane;octanoic acid.

Molecular Properties

• Compound Name: 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3,3-difluorooxolan-2-yl]pyrimidin-2-one;ethane;octanoic acid
• PubChem CID: 142525049
• Molecular Formula: C26H38F2N3O7P
• Molecular Weight: 573.57 g/mol
• Exact Mass: 573.24
• IUPAC Name: 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3,3-difluorooxolan-2-yl]pyrimidin-2-one;ethane;octanoic acid
• SMILES: CC.CCCCCCCC(=O)O.Nc1ccn(C2OC(COP3OCc4ccccc4O3)CC2(F)F)c(=O)n1
• InChI: InChI=1S/C16H16F2N3O5P.C8H16O2.C2H6/c17-16(18)7-11(25-14(16)21-6-5-13(19)20-15(21)22)9-24-27-23-8-10-3-1-2-4-12(10)26-27;1-2-3-4-5-6-7-8(9)10;1-2/h1-6,11,14H,7-9H2,(H2,19,20,22);2-7H2,1H3,(H,9,10);1-2H3
• InChIKey: AYIJIVWJYDIPKV-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 135.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.57
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3,3-difluorooxolan-2-yl]pyrimidin-2-one;ethane;octanoic acid?

The IUPAC name of 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3,3-difluorooxolan-2-yl]pyrimidin-2-one;ethane;octanoic acid (CID 142525049) is 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3,3-difluorooxolan-2-yl]pyrimidin-2-one;ethane;octanoic acid.

What is the SMILES notation for 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3,3-difluorooxolan-2-yl]pyrimidin-2-one;ethane;octanoic acid?

The canonical SMILES for 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3,3-difluorooxolan-2-yl]pyrimidin-2-one;ethane;octanoic acid is CC.CCCCCCCC(=O)O.Nc1ccn(C2OC(COP3OCc4ccccc4O3)CC2(F)F)c(=O)n1.

What is the InChIKey of 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3,3-difluorooxolan-2-yl]pyrimidin-2-one;ethane;octanoic acid?

The InChIKey is AYIJIVWJYDIPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N3O5P.C8H16O2.C2H6/c17-16(18)7-11(25-14(16)21-6-5-13(19)20-15(21)22)9-24-27-23-8-10-3-1-2-4-12(10)26-27;1-2-3-4-5-6-7-8(9)10;1-2/h1-6,11,14H,7-9H2,(H2,19,20,22);2-7H2,1H3,(H,9,10);1-2H3.

What are the key properties of 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3,3-difluorooxolan-2-yl]pyrimidin-2-one;ethane;octanoic acid?

4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3,3-difluorooxolan-2-yl]pyrimidin-2-one;ethane;octanoic acid has a molecular weight of 573.57 g/mol, XLogP of 6.06, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3,3-difluorooxolan-2-yl]pyrimidin-2-one;ethane;octanoic acid is sourced from PubChem (CID 142525049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).