3-butyl-7-ethyl-8-[5-(3-nitrophenyl)furan-2-yl]purine-2,6-dione

C21H21N5O5 — CID 5193806

IUPAC3-butyl-7-ethyl-8-[5-(3-nitrophenyl)furan-2-yl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(-c3cccc([N+](=O)[O-])c3)o1)n2CC
InChIInChI=1S/C21H21N5O5/c1-3-5-11-25-19-17(20(27)23-21(25)28)24(4-2)18(22-19)16-10-9-15(31-16)13-7-6-8-14(12-13)26(29)30/h6-10,12H,3-5,11H2,1-2H3,(H,23,27,28)
InChIKeyDHXZKQOYSBBULY-UHFFFAOYSA-N
MW423.43 g/mol
LogP3.54
Rot. Bonds7

About 3-butyl-7-ethyl-8-[5-(3-nitrophenyl)furan-2-yl]purine-2,6-dione

3-butyl-7-ethyl-8-[5-(3-nitrophenyl)furan-2-yl]purine-2,6-dione (PubChem CID 5193806) has the molecular formula C21H21N5O5 and a molecular weight of 423.43 g/mol. Its IUPAC name is 3-butyl-7-ethyl-8-[5-(3-nitrophenyl)furan-2-yl]purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-ethyl-8-[5-(3-nitrophenyl)furan-2-yl]purine-2,6-dione
PubChem CID5193806
Molecular FormulaC21H21N5O5
Molecular Weight423.43 g/mol
Exact Mass423.15
IUPAC Name3-butyl-7-ethyl-8-[5-(3-nitrophenyl)furan-2-yl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(-c3cccc([N+](=O)[O-])c3)o1)n2CC
InChIInChI=1S/C21H21N5O5/c1-3-5-11-25-19-17(20(27)23-21(25)28)24(4-2)18(22-19)16-10-9-15(31-16)13-7-6-8-14(12-13)26(29)30/h6-10,12H,3-5,11H2,1-2H3,(H,23,27,28)
InChIKeyDHXZKQOYSBBULY-UHFFFAOYSA-N
XLogP3.54
TPSA128.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
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-butyl-7-ethyl-8-[5-(3-nitrophenyl)furan-2-yl]purine-2,6-dione?
The IUPAC name of 3-butyl-7-ethyl-8-[5-(3-nitrophenyl)furan-2-yl]purine-2,6-dione (CID 5193806) is 3-butyl-7-ethyl-8-[5-(3-nitrophenyl)furan-2-yl]purine-2,6-dione.
What is the SMILES notation for 3-butyl-7-ethyl-8-[5-(3-nitrophenyl)furan-2-yl]purine-2,6-dione?
The canonical SMILES for 3-butyl-7-ethyl-8-[5-(3-nitrophenyl)furan-2-yl]purine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(-c3cccc([N+](=O)[O-])c3)o1)n2CC.
What is the InChIKey of 3-butyl-7-ethyl-8-[5-(3-nitrophenyl)furan-2-yl]purine-2,6-dione?
The InChIKey is DHXZKQOYSBBULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5/c1-3-5-11-25-19-17(20(27)23-21(25)28)24(4-2)18(22-19)16-10-9-15(31-16)13-7-6-8-14(12-13)26(29)30/h6-10,12H,3-5,11H2,1-2H3,(H,23,27,28).
What are the key properties of 3-butyl-7-ethyl-8-[5-(3-nitrophenyl)furan-2-yl]purine-2,6-dione?
3-butyl-7-ethyl-8-[5-(3-nitrophenyl)furan-2-yl]purine-2,6-dione has a molecular weight of 423.43 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-ethyl-8-[5-(3-nitrophenyl)furan-2-yl]purine-2,6-dione is sourced from PubChem (CID 5193806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).