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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Related Compounds

6-(2-Furyl)-9-(3-nitrobenzyl)-9H-purine-2-amine
CID 44449695
6-(Furan-2-yl)-9-[(4-nitrophenyl)methyl]purin-2-amine
CID 44449696
1H-Purine-2,6-dione, 3,7-dihydro-8-((2-furanylmethyl)amino)-3-methyl-7-(phenylmethyl)-
CID 1084944
N-(3-Acetyl-phenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetamide
CID 9870719
7-(2-Furyl)-3-(3-nitrobenzyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine-5-amine
CID 9967620
1H-Purine-2,6-dione, 3,7-dihydro-8-(4-((5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl)methoxy)phenyl)-1,3-dipropyl-
CID 10196114
1,3-Dipropyl-8-[4-(5-o-tolyl-[1,2,4]oxadiazol-3-ylmethoxy)-phenyl]-3,7-dihydro-purine-2,6-dione
CID 21958522
1,3-Dipropyl-8-[4-(5-m-tolyl-[1,2,4]oxadiazol-3-ylmethoxy)-phenyl]-3,7-dihydro-purine-2,6-dione
CID 21958702
1,3-Dipropyl-8-[4-(5-p-tolyl-[1,2,4]oxadiazol-3-ylmethoxy)-phenyl]-3,7-dihydro-purine-2,6-dione
CID 44390523
N-benzyl-2-(dimethylamino)-6-(furan-2-yl)purine-9-carboxamide
CID 44449494
8-((furan-2-ylmethyl)amino)-1,3-dimethyl-7-phenethyl-1H-purine-2,6(3H,7H)-dione
CID 657471
8-(Furan-2-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 657698

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).