propan-2-yl 2-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate

C21H23F2N2O8P — CID 165062159

About propan-2-yl 2-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate

propan-2-yl 2-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate (PubChem CID 165062159) has the molecular formula C21H23F2N2O8P and a molecular weight of 500.39 g/mol. Its IUPAC name is propan-2-yl 2-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate
• PubChem CID: 165062159
• Molecular Formula: C21H23F2N2O8P
• Molecular Weight: 500.39 g/mol
• Exact Mass: 500.12
• IUPAC Name: propan-2-yl 2-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate
• SMILES: Cc1ccn([C@@H]2O[C@@H]3COP(=O)(OCc4ccccc4C(=O)OC(C)C)O[C@H]3C2(F)F)c(=O)n1
• InChI: InChI=1S/C21H23F2N2O8P/c1-12(2)31-18(26)15-7-5-4-6-14(15)10-29-34(28)30-11-16-17(33-34)21(22,23)19(32-16)25-9-8-13(3)24-20(25)27/h4-9,12,16-17,19H,10-11H2,1-3H3/t16-,17-,19-,34?/m1/s1
• InChIKey: HZQUTSZSYOYAQL-GQWLBDBESA-N
• XLogP: 3.39
• TPSA: 115.18 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.39
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate?

The IUPAC name of propan-2-yl 2-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate (CID 165062159) is propan-2-yl 2-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate.

What is the SMILES notation for propan-2-yl 2-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate?

The canonical SMILES for propan-2-yl 2-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate is Cc1ccn([C@@H]2O[C@@H]3COP(=O)(OCc4ccccc4C(=O)OC(C)C)O[C@H]3C2(F)F)c(=O)n1.

What is the InChIKey of propan-2-yl 2-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate?

The InChIKey is HZQUTSZSYOYAQL-GQWLBDBESA-N. The full InChI is InChI=1S/C21H23F2N2O8P/c1-12(2)31-18(26)15-7-5-4-6-14(15)10-29-34(28)30-11-16-17(33-34)21(22,23)19(32-16)25-9-8-13(3)24-20(25)27/h4-9,12,16-17,19H,10-11H2,1-3H3/t16-,17-,19-,34?/m1/s1.

What are the key properties of propan-2-yl 2-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate?

propan-2-yl 2-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate has a molecular weight of 500.39 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate is sourced from PubChem (CID 165062159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).