4-amino-1-[7,7-difluoro-2-oxo-2-(5-phenylmethoxydithian-4-yl)oxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2-one

C20H22F2N3O7PS2 — CID 123532834

About 4-amino-1-[7,7-difluoro-2-oxo-2-(5-phenylmethoxydithian-4-yl)oxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2-one

4-amino-1-[7,7-difluoro-2-oxo-2-(5-phenylmethoxydithian-4-yl)oxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2-one (PubChem CID 123532834) has the molecular formula C20H22F2N3O7PS2 and a molecular weight of 549.51 g/mol. Its IUPAC name is 4-amino-1-[7,7-difluoro-2-oxo-2-(5-phenylmethoxydithian-4-yl)oxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[7,7-difluoro-2-oxo-2-(5-phenylmethoxydithian-4-yl)oxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2-one
• PubChem CID: 123532834
• Molecular Formula: C20H22F2N3O7PS2
• Molecular Weight: 549.51 g/mol
• Exact Mass: 549.06
• IUPAC Name: 4-amino-1-[7,7-difluoro-2-oxo-2-(5-phenylmethoxydithian-4-yl)oxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2-one
• SMILES: Nc1ccn(C2OC3COP(=O)(OC4CSSCC4OCc4ccccc4)OC3C2(F)F)c(=O)n1
• InChI: InChI=1S/C20H22F2N3O7PS2/c21-20(22)17-13(30-18(20)25-7-6-16(23)24-19(25)26)9-29-33(27,32-17)31-15-11-35-34-10-14(15)28-8-12-4-2-1-3-5-12/h1-7,13-15,17-18H,8-11H2,(H2,23,24,26)
• InChIKey: WBERVEWNZYUKQT-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 124.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.51
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[7,7-difluoro-2-oxo-2-(5-phenylmethoxydithian-4-yl)oxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[7,7-difluoro-2-oxo-2-(5-phenylmethoxydithian-4-yl)oxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2-one (CID 123532834) is 4-amino-1-[7,7-difluoro-2-oxo-2-(5-phenylmethoxydithian-4-yl)oxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[7,7-difluoro-2-oxo-2-(5-phenylmethoxydithian-4-yl)oxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[7,7-difluoro-2-oxo-2-(5-phenylmethoxydithian-4-yl)oxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2-one is Nc1ccn(C2OC3COP(=O)(OC4CSSCC4OCc4ccccc4)OC3C2(F)F)c(=O)n1.

What is the InChIKey of 4-amino-1-[7,7-difluoro-2-oxo-2-(5-phenylmethoxydithian-4-yl)oxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2-one?

The InChIKey is WBERVEWNZYUKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N3O7PS2/c21-20(22)17-13(30-18(20)25-7-6-16(23)24-19(25)26)9-29-33(27,32-17)31-15-11-35-34-10-14(15)28-8-12-4-2-1-3-5-12/h1-7,13-15,17-18H,8-11H2,(H2,23,24,26).

What are the key properties of 4-amino-1-[7,7-difluoro-2-oxo-2-(5-phenylmethoxydithian-4-yl)oxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2-one?

4-amino-1-[7,7-difluoro-2-oxo-2-(5-phenylmethoxydithian-4-yl)oxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2-one has a molecular weight of 549.51 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[7,7-difluoro-2-oxo-2-(5-phenylmethoxydithian-4-yl)oxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2-one is sourced from PubChem (CID 123532834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).