[(2R,3S,5R)-2-[[(4-chlorophenoxy)-(2,2-dimethylpropanoyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate

C28H30ClN2O9P — CID 134871774

About [(2R,3S,5R)-2-[[(4-chlorophenoxy)-(2,2-dimethylpropanoyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate

[(2R,3S,5R)-2-[[(4-chlorophenoxy)-(2,2-dimethylpropanoyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate (PubChem CID 134871774) has the molecular formula C28H30ClN2O9P and a molecular weight of 604.98 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[(4-chlorophenoxy)-(2,2-dimethylpropanoyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[[(4-chlorophenoxy)-(2,2-dimethylpropanoyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
• PubChem CID: 134871774
• Molecular Formula: C28H30ClN2O9P
• Molecular Weight: 604.98 g/mol
• Exact Mass: 604.14
• IUPAC Name: [(2R,3S,5R)-2-[[(4-chlorophenoxy)-(2,2-dimethylpropanoyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
• SMILES: Cc1cn([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](COP(=O)(Oc3ccc(Cl)cc3)C(=O)C(C)(C)C)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C28H30ClN2O9P/c1-17-15-31(27(35)30-24(17)32)23-14-21(39-25(33)18-8-6-5-7-9-18)22(38-23)16-37-41(36,26(34)28(2,3)4)40-20-12-10-19(29)11-13-20/h5-13,15,21-23H,14,16H2,1-4H3,(H,30,32,35)/t21-,22+,23+,41?/m0/s1
• InChIKey: OFMPNPGUQXDSGI-BBLWWCEQSA-N
• XLogP: 4.87
• TPSA: 142.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.98
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
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 [(2R,3S,5R)-2-[[(4-chlorophenoxy)-(2,2-dimethylpropanoyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?

The IUPAC name of [(2R,3S,5R)-2-[[(4-chlorophenoxy)-(2,2-dimethylpropanoyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate (CID 134871774) is [(2R,3S,5R)-2-[[(4-chlorophenoxy)-(2,2-dimethylpropanoyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate.

What is the SMILES notation for [(2R,3S,5R)-2-[[(4-chlorophenoxy)-(2,2-dimethylpropanoyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?

The canonical SMILES for [(2R,3S,5R)-2-[[(4-chlorophenoxy)-(2,2-dimethylpropanoyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate is Cc1cn([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](COP(=O)(Oc3ccc(Cl)cc3)C(=O)C(C)(C)C)O2)c(=O)[nH]c1=O.

What is the InChIKey of [(2R,3S,5R)-2-[[(4-chlorophenoxy)-(2,2-dimethylpropanoyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?

The InChIKey is OFMPNPGUQXDSGI-BBLWWCEQSA-N. The full InChI is InChI=1S/C28H30ClN2O9P/c1-17-15-31(27(35)30-24(17)32)23-14-21(39-25(33)18-8-6-5-7-9-18)22(38-23)16-37-41(36,26(34)28(2,3)4)40-20-12-10-19(29)11-13-20/h5-13,15,21-23H,14,16H2,1-4H3,(H,30,32,35)/t21-,22+,23+,41?/m0/s1.

What are the key properties of [(2R,3S,5R)-2-[[(4-chlorophenoxy)-(2,2-dimethylpropanoyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?

[(2R,3S,5R)-2-[[(4-chlorophenoxy)-(2,2-dimethylpropanoyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate has a molecular weight of 604.98 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-[[(4-chlorophenoxy)-(2,2-dimethylpropanoyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate is sourced from PubChem (CID 134871774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).