3-O-(2-methoxyethyl) 1-O-(5-phosphonooxypentanoyloxymethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate

C28H37N2O15P — CID 175070621

About 3-O-(2-methoxyethyl) 1-O-(5-phosphonooxypentanoyloxymethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate

3-O-(2-methoxyethyl) 1-O-(5-phosphonooxypentanoyloxymethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate (PubChem CID 175070621) has the molecular formula C28H37N2O15P and a molecular weight of 672.58 g/mol. Its IUPAC name is 3-O-(2-methoxyethyl) 1-O-(5-phosphonooxypentanoyloxymethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate.

Molecular Properties

• Compound Name: 3-O-(2-methoxyethyl) 1-O-(5-phosphonooxypentanoyloxymethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate
• PubChem CID: 175070621
• Molecular Formula: C28H37N2O15P
• Molecular Weight: 672.58 g/mol
• Exact Mass: 672.19
• IUPAC Name: 3-O-(2-methoxyethyl) 1-O-(5-phosphonooxypentanoyloxymethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate
• SMILES: COCCOC(=O)C1=C(C)N(C(=O)OCOC(=O)CCCCOP(=O)(O)O)C(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C28H37N2O15P/c1-17(2)45-27(33)24-19(4)29(28(34)43-16-42-22(31)11-6-7-12-44-46(37,38)39)18(3)23(26(32)41-14-13-40-5)25(24)20-9-8-10-21(15-20)30(35)36/h8-10,15,17,25H,6-7,11-14,16H2,1-5H3,(H2,37,38,39)
• InChIKey: WYWUGJRUKTXWSO-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 227.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.58
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-methoxyethyl) 1-O-(5-phosphonooxypentanoyloxymethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate?

The IUPAC name of 3-O-(2-methoxyethyl) 1-O-(5-phosphonooxypentanoyloxymethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate (CID 175070621) is 3-O-(2-methoxyethyl) 1-O-(5-phosphonooxypentanoyloxymethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate.

What is the SMILES notation for 3-O-(2-methoxyethyl) 1-O-(5-phosphonooxypentanoyloxymethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate?

The canonical SMILES for 3-O-(2-methoxyethyl) 1-O-(5-phosphonooxypentanoyloxymethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate is COCCOC(=O)C1=C(C)N(C(=O)OCOC(=O)CCCCOP(=O)(O)O)C(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 3-O-(2-methoxyethyl) 1-O-(5-phosphonooxypentanoyloxymethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate?

The InChIKey is WYWUGJRUKTXWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N2O15P/c1-17(2)45-27(33)24-19(4)29(28(34)43-16-42-22(31)11-6-7-12-44-46(37,38)39)18(3)23(26(32)41-14-13-40-5)25(24)20-9-8-10-21(15-20)30(35)36/h8-10,15,17,25H,6-7,11-14,16H2,1-5H3,(H2,37,38,39).

What are the key properties of 3-O-(2-methoxyethyl) 1-O-(5-phosphonooxypentanoyloxymethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate?

3-O-(2-methoxyethyl) 1-O-(5-phosphonooxypentanoyloxymethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate has a molecular weight of 672.58 g/mol, XLogP of 3.60, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-(2-methoxyethyl) 1-O-(5-phosphonooxypentanoyloxymethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate is sourced from PubChem (CID 175070621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).