3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione

C23H16FN5O5 — CID 46061788

IUPAC3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
SMILESO=c1c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2ccc(F)cc2)c(=O)n1Cc1ccco1
InChIInChI=1S/C23H16FN5O5/c24-16-6-8-17(9-7-16)28-21-20(22(30)27(23(28)31)13-19-5-2-10-34-19)26(14-25-21)12-15-3-1-4-18(11-15)29(32)33/h1-11,14H,12-13H2
InChIKeyHWRWGIXDEABUDT-UHFFFAOYSA-N
MW461.41 g/mol
LogP3.09
Rot. Bonds6

About 3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione

3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione (PubChem CID 46061788) has the molecular formula C23H16FN5O5 and a molecular weight of 461.41 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
PubChem CID46061788
Molecular FormulaC23H16FN5O5
Molecular Weight461.41 g/mol
Exact Mass461.11
IUPAC Name3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
SMILESO=c1c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2ccc(F)cc2)c(=O)n1Cc1ccco1
InChIInChI=1S/C23H16FN5O5/c24-16-6-8-17(9-7-16)28-21-20(22(30)27(23(28)31)13-19-5-2-10-34-19)26(14-25-21)12-15-3-1-4-18(11-15)29(32)33/h1-11,14H,12-13H2
InChIKeyHWRWGIXDEABUDT-UHFFFAOYSA-N
XLogP3.09
TPSA118.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.41
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione?
The IUPAC name of 3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione (CID 46061788) is 3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione?
The canonical SMILES for 3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione is O=c1c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2ccc(F)cc2)c(=O)n1Cc1ccco1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione?
The InChIKey is HWRWGIXDEABUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5O5/c24-16-6-8-17(9-7-16)28-21-20(22(30)27(23(28)31)13-19-5-2-10-34-19)26(14-25-21)12-15-3-1-4-18(11-15)29(32)33/h1-11,14H,12-13H2.
What are the key properties of 3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione?
3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione has a molecular weight of 461.41 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 46061788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).