3,7-dibutyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione

C20H25N5O4 — CID 26056219

IUPAC3,7-dibutyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione
SMILESCCCCn1cnc2c1c(=O)n(Cc1cccc([N+](=O)[O-])c1)c(=O)n2CCCC
InChIInChI=1S/C20H25N5O4/c1-3-5-10-22-14-21-18-17(22)19(26)24(20(27)23(18)11-6-4-2)13-15-8-7-9-16(12-15)25(28)29/h7-9,12,14H,3-6,10-11,13H2,1-2H3
InChIKeyZPGQXFIHRADWFC-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.92
Rot. Bonds9

About 3,7-dibutyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione

3,7-dibutyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione (PubChem CID 26056219) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3,7-dibutyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name3,7-dibutyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione
PubChem CID26056219
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name3,7-dibutyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione
SMILESCCCCn1cnc2c1c(=O)n(Cc1cccc([N+](=O)[O-])c1)c(=O)n2CCCC
InChIInChI=1S/C20H25N5O4/c1-3-5-10-22-14-21-18-17(22)19(26)24(20(27)23(18)11-6-4-2)13-15-8-7-9-16(12-15)25(28)29/h7-9,12,14H,3-6,10-11,13H2,1-2H3
InChIKeyZPGQXFIHRADWFC-UHFFFAOYSA-N
XLogP2.92
TPSA104.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-dibutyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione?
The IUPAC name of 3,7-dibutyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione (CID 26056219) is 3,7-dibutyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 3,7-dibutyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione?
The canonical SMILES for 3,7-dibutyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione is CCCCn1cnc2c1c(=O)n(Cc1cccc([N+](=O)[O-])c1)c(=O)n2CCCC.
What is the InChIKey of 3,7-dibutyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione?
The InChIKey is ZPGQXFIHRADWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-3-5-10-22-14-21-18-17(22)19(26)24(20(27)23(18)11-6-4-2)13-15-8-7-9-16(12-15)25(28)29/h7-9,12,14H,3-6,10-11,13H2,1-2H3.
What are the key properties of 3,7-dibutyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione?
3,7-dibutyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione has a molecular weight of 399.45 g/mol, XLogP of 2.92, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dibutyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 26056219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).