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

C31H54F2N3O6P — CID 137469455

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

1-[(4aR,6R,7aR)-2-docosoxy-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one (PubChem CID 137469455) has the molecular formula C31H54F2N3O6P and a molecular weight of 633.76 g/mol. Its IUPAC name is 1-[(4aR,6R,7aR)-2-docosoxy-7,7-difluoro-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)-2-docosoxy-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
• PubChem CID: 137469455
• Molecular Formula: C31H54F2N3O6P
• Molecular Weight: 633.76 g/mol
• Exact Mass: 633.37
• IUPAC Name: 1-[(4aR,6R,7aR)-2-docosoxy-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
• SMILES: CCCCCCCCCCCCCCCCCCCCCCOP1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(F)(F)[C@@H]2O1
• InChI: InChI=1S/C31H54F2N3O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-39-43(38)40-25-26-28(42-43)31(32,33)29(41-26)36-23-22-27(34)35-30(36)37/h22-23,26,28-29H,2-21,24-25H2,1H3,(H2,34,35,37)/t26-,28-,29-,43?/m1/s1
• InChIKey: PIYVUMJKNIPUJR-HIVBBLGCSA-N
• XLogP: 8.72
• TPSA: 114.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.76
LogP ≤ 5	8.72
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)-2-docosoxy-7,7-difluoro-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)-2-docosoxy-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one (CID 137469455) is 1-[(4aR,6R,7aR)-2-docosoxy-7,7-difluoro-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)-2-docosoxy-7,7-difluoro-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)-2-docosoxy-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one is CCCCCCCCCCCCCCCCCCCCCCOP1(=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)-2-docosoxy-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one?

The InChIKey is PIYVUMJKNIPUJR-HIVBBLGCSA-N. The full InChI is InChI=1S/C31H54F2N3O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-39-43(38)40-25-26-28(42-43)31(32,33)29(41-26)36-23-22-27(34)35-30(36)37/h22-23,26,28-29H,2-21,24-25H2,1H3,(H2,34,35,37)/t26-,28-,29-,43?/m1/s1.

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

1-[(4aR,6R,7aR)-2-docosoxy-7,7-difluoro-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 633.76 g/mol, XLogP of 8.72, 23 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4aR,6R,7aR)-2-docosoxy-7,7-difluoro-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 137469455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).