[(2R,3R,5R)-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxy-2-(phosphorosooxymethoxy)oxolan-3-yl] benzoate

C25H25N2O10P — CID 167378765

About [(2R,3R,5R)-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxy-2-(phosphorosooxymethoxy)oxolan-3-yl] benzoate

[(2R,3R,5R)-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxy-2-(phosphorosooxymethoxy)oxolan-3-yl] benzoate (PubChem CID 167378765) has the molecular formula C25H25N2O10P and a molecular weight of 544.45 g/mol. Its IUPAC name is [(2R,3R,5R)-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxy-2-(phosphorosooxymethoxy)oxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxy-2-(phosphorosooxymethoxy)oxolan-3-yl] benzoate
• PubChem CID: 167378765
• Molecular Formula: C25H25N2O10P
• Molecular Weight: 544.45 g/mol
• Exact Mass: 544.12
• IUPAC Name: [(2R,3R,5R)-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxy-2-(phosphorosooxymethoxy)oxolan-3-yl] benzoate
• SMILES: COC1[C@@H](OC(=O)c2ccccc2)[C@@H](OCOP=O)O[C@H]1n1ccc(=O)n(COCc2ccccc2)c1=O
• InChI: InChI=1S/C25H25N2O10P/c1-32-20-21(36-23(29)18-10-6-3-7-11-18)24(34-16-35-38-31)37-22(20)26-13-12-19(28)27(25(26)30)15-33-14-17-8-4-2-5-9-17/h2-13,20-22,24H,14-16H2,1H3/t20?,21-,22-,24+/m1/s1
• InChIKey: GJQVRNUFVROSIZ-NIDNNVSCSA-N
• XLogP: 2.48
• TPSA: 133.52 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.45
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxy-2-(phosphorosooxymethoxy)oxolan-3-yl] benzoate?

The IUPAC name of [(2R,3R,5R)-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxy-2-(phosphorosooxymethoxy)oxolan-3-yl] benzoate (CID 167378765) is [(2R,3R,5R)-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxy-2-(phosphorosooxymethoxy)oxolan-3-yl] benzoate.

What is the SMILES notation for [(2R,3R,5R)-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxy-2-(phosphorosooxymethoxy)oxolan-3-yl] benzoate?

The canonical SMILES for [(2R,3R,5R)-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxy-2-(phosphorosooxymethoxy)oxolan-3-yl] benzoate is COC1[C@@H](OC(=O)c2ccccc2)[C@@H](OCOP=O)O[C@H]1n1ccc(=O)n(COCc2ccccc2)c1=O.

What is the InChIKey of [(2R,3R,5R)-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxy-2-(phosphorosooxymethoxy)oxolan-3-yl] benzoate?

The InChIKey is GJQVRNUFVROSIZ-NIDNNVSCSA-N. The full InChI is InChI=1S/C25H25N2O10P/c1-32-20-21(36-23(29)18-10-6-3-7-11-18)24(34-16-35-38-31)37-22(20)26-13-12-19(28)27(25(26)30)15-33-14-17-8-4-2-5-9-17/h2-13,20-22,24H,14-16H2,1H3/t20?,21-,22-,24+/m1/s1.

What are the key properties of [(2R,3R,5R)-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxy-2-(phosphorosooxymethoxy)oxolan-3-yl] benzoate?

[(2R,3R,5R)-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxy-2-(phosphorosooxymethoxy)oxolan-3-yl] benzoate has a molecular weight of 544.45 g/mol, XLogP of 2.48, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxy-2-(phosphorosooxymethoxy)oxolan-3-yl] benzoate is sourced from PubChem (CID 167378765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).