1-[(4aR,6R,7aR)-7,7-difluoro-2-octoxy-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one

C17H26F2N3O6P — CID 137469427

About 1-[(4aR,6R,7aR)-7,7-difluoro-2-octoxy-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one

1-[(4aR,6R,7aR)-7,7-difluoro-2-octoxy-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one (PubChem CID 137469427) has the molecular formula C17H26F2N3O6P and a molecular weight of 437.38 g/mol. Its IUPAC name is 1-[(4aR,6R,7aR)-7,7-difluoro-2-octoxy-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[(4aR,6R,7aR)-7,7-difluoro-2-octoxy-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
• PubChem CID: 137469427
• Molecular Formula: C17H26F2N3O6P
• Molecular Weight: 437.38 g/mol
• Exact Mass: 437.15
• IUPAC Name: 1-[(4aR,6R,7aR)-7,7-difluoro-2-octoxy-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
• SMILES: CCCCCCCCOP1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(F)(F)[C@@H]2O1
• InChI: InChI=1S/C17H26F2N3O6P/c1-2-3-4-5-6-7-10-25-29(24)26-11-12-14(28-29)17(18,19)15(27-12)22-9-8-13(20)21-16(22)23/h8-9,12,14-15H,2-7,10-11H2,1H3,(H2,20,21,23)/t12-,14-,15-,29?/m1/s1
• InChIKey: RZOZTAAOWRFKRV-VOTIYQCSSA-N
• XLogP: 3.26
• TPSA: 114.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.38
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
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 1-[(4aR,6R,7aR)-7,7-difluoro-2-octoxy-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one?

The IUPAC name of 1-[(4aR,6R,7aR)-7,7-difluoro-2-octoxy-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one (CID 137469427) is 1-[(4aR,6R,7aR)-7,7-difluoro-2-octoxy-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one.

What is the SMILES notation for 1-[(4aR,6R,7aR)-7,7-difluoro-2-octoxy-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one?

The canonical SMILES for 1-[(4aR,6R,7aR)-7,7-difluoro-2-octoxy-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one is CCCCCCCCOP1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(F)(F)[C@@H]2O1.

What is the InChIKey of 1-[(4aR,6R,7aR)-7,7-difluoro-2-octoxy-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one?

The InChIKey is RZOZTAAOWRFKRV-VOTIYQCSSA-N. The full InChI is InChI=1S/C17H26F2N3O6P/c1-2-3-4-5-6-7-10-25-29(24)26-11-12-14(28-29)17(18,19)15(27-12)22-9-8-13(20)21-16(22)23/h8-9,12,14-15H,2-7,10-11H2,1H3,(H2,20,21,23)/t12-,14-,15-,29?/m1/s1.

What are the key properties of 1-[(4aR,6R,7aR)-7,7-difluoro-2-octoxy-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one?

1-[(4aR,6R,7aR)-7,7-difluoro-2-octoxy-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one has a molecular weight of 437.38 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4aR,6R,7aR)-7,7-difluoro-2-octoxy-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one is sourced from PubChem (CID 137469427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).