methyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-5-nitro-2-oxopyridine-3-carboxylate

C18H20N6O7 — CID 55561373

About methyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-5-nitro-2-oxopyridine-3-carboxylate

methyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-5-nitro-2-oxopyridine-3-carboxylate (PubChem CID 55561373) has the molecular formula C18H20N6O7 and a molecular weight of 432.39 g/mol. Its IUPAC name is methyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-5-nitro-2-oxopyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-5-nitro-2-oxopyridine-3-carboxylate
• PubChem CID: 55561373
• Molecular Formula: C18H20N6O7
• Molecular Weight: 432.39 g/mol
• Exact Mass: 432.14
• IUPAC Name: methyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-5-nitro-2-oxopyridine-3-carboxylate
• SMILES: CCCCn1c(=O)[nH]c(=O)c2c1nc(Cn1cc([N+](=O)[O-])cc(C(=O)OC)c1=O)n2C
• InChI: InChI=1S/C18H20N6O7/c1-4-5-6-23-14-13(15(25)20-18(23)28)21(2)12(19-14)9-22-8-10(24(29)30)7-11(16(22)26)17(27)31-3/h7-8H,4-6,9H2,1-3H3,(H,20,25,28)
• InChIKey: AGHCMLJTEUCFSM-UHFFFAOYSA-N
• XLogP: 0.13
• TPSA: 164.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.39
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 methyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-5-nitro-2-oxopyridine-3-carboxylate?

The IUPAC name of methyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-5-nitro-2-oxopyridine-3-carboxylate (CID 55561373) is methyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-5-nitro-2-oxopyridine-3-carboxylate.

What is the SMILES notation for methyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-5-nitro-2-oxopyridine-3-carboxylate?

The canonical SMILES for methyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-5-nitro-2-oxopyridine-3-carboxylate is CCCCn1c(=O)[nH]c(=O)c2c1nc(Cn1cc([N+](=O)[O-])cc(C(=O)OC)c1=O)n2C.

What is the InChIKey of methyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-5-nitro-2-oxopyridine-3-carboxylate?

The InChIKey is AGHCMLJTEUCFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O7/c1-4-5-6-23-14-13(15(25)20-18(23)28)21(2)12(19-14)9-22-8-10(24(29)30)7-11(16(22)26)17(27)31-3/h7-8H,4-6,9H2,1-3H3,(H,20,25,28).

What are the key properties of methyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-5-nitro-2-oxopyridine-3-carboxylate?

methyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-5-nitro-2-oxopyridine-3-carboxylate has a molecular weight of 432.39 g/mol, XLogP of 0.13, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-5-nitro-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 55561373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).