6-(furan-2-yl)-9-[(4-nitrophenyl)methyl]purine

C16H11N5O3 — CID 5270745

IUPAC6-(furan-2-yl)-9-[(4-nitrophenyl)methyl]purine
SMILESO=[N+]([O-])c1ccc(Cn2cnc3c(-c4ccco4)ncnc32)cc1
InChIInChI=1S/C16H11N5O3/c22-21(23)12-5-3-11(4-6-12)8-20-10-19-15-14(13-2-1-7-24-13)17-9-18-16(15)20/h1-7,9-10H,8H2
InChIKeyYNZLFJAXPZLQEQ-UHFFFAOYSA-N
MW321.30 g/mol
LogP3.04
Rot. Bonds4

About 6-(furan-2-yl)-9-[(4-nitrophenyl)methyl]purine

6-(furan-2-yl)-9-[(4-nitrophenyl)methyl]purine (PubChem CID 5270745) has the molecular formula C16H11N5O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is 6-(furan-2-yl)-9-[(4-nitrophenyl)methyl]purine.

Molecular Properties

Compound Name6-(furan-2-yl)-9-[(4-nitrophenyl)methyl]purine
PubChem CID5270745
Molecular FormulaC16H11N5O3
Molecular Weight321.30 g/mol
Exact Mass321.09
IUPAC Name6-(furan-2-yl)-9-[(4-nitrophenyl)methyl]purine
SMILESO=[N+]([O-])c1ccc(Cn2cnc3c(-c4ccco4)ncnc32)cc1
InChIInChI=1S/C16H11N5O3/c22-21(23)12-5-3-11(4-6-12)8-20-10-19-15-14(13-2-1-7-24-13)17-9-18-16(15)20/h1-7,9-10H,8H2
InChIKeyYNZLFJAXPZLQEQ-UHFFFAOYSA-N
XLogP3.04
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 6-(furan-2-yl)-9-[(4-nitrophenyl)methyl]purine?
The IUPAC name of 6-(furan-2-yl)-9-[(4-nitrophenyl)methyl]purine (CID 5270745) is 6-(furan-2-yl)-9-[(4-nitrophenyl)methyl]purine.
What is the SMILES notation for 6-(furan-2-yl)-9-[(4-nitrophenyl)methyl]purine?
The canonical SMILES for 6-(furan-2-yl)-9-[(4-nitrophenyl)methyl]purine is O=[N+]([O-])c1ccc(Cn2cnc3c(-c4ccco4)ncnc32)cc1.
What is the InChIKey of 6-(furan-2-yl)-9-[(4-nitrophenyl)methyl]purine?
The InChIKey is YNZLFJAXPZLQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O3/c22-21(23)12-5-3-11(4-6-12)8-20-10-19-15-14(13-2-1-7-24-13)17-9-18-16(15)20/h1-7,9-10H,8H2.
What are the key properties of 6-(furan-2-yl)-9-[(4-nitrophenyl)methyl]purine?
6-(furan-2-yl)-9-[(4-nitrophenyl)methyl]purine has a molecular weight of 321.30 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-yl)-9-[(4-nitrophenyl)methyl]purine is sourced from PubChem (CID 5270745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).