[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C18H18N6O8 — CID 3961453

About [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 3961453) has the molecular formula C18H18N6O8 and a molecular weight of 446.38 g/mol. Its IUPAC name is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

• Compound Name: [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
• PubChem CID: 3961453
• Molecular Formula: C18H18N6O8
• Molecular Weight: 446.38 g/mol
• Exact Mass: 446.12
• IUPAC Name: [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
• SMILES: COc1ccc(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C18H18N6O8/c1-21-16-15(17(27)22(2)18(21)28)23(9-19-16)7-14(26)32-8-13(25)20-11-5-4-10(31-3)6-12(11)24(29)30/h4-6,9H,7-8H2,1-3H3,(H,20,25)
• InChIKey: ZFGMSLTVDCNLFU-UHFFFAOYSA-N
• XLogP: -0.47
• TPSA: 169.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.38
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?

The IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 3961453) is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

What is the SMILES notation for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?

The canonical SMILES for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is COc1ccc(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c([N+](=O)[O-])c1.

What is the InChIKey of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?

The InChIKey is ZFGMSLTVDCNLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O8/c1-21-16-15(17(27)22(2)18(21)28)23(9-19-16)7-14(26)32-8-13(25)20-11-5-4-10(31-3)6-12(11)24(29)30/h4-6,9H,7-8H2,1-3H3,(H,20,25).

What are the key properties of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 446.38 g/mol, XLogP of -0.47, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 3961453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).