5-[6-amino-9-(2-phenylethyl)purin-8-yl]furan-2-carboxylic acid

C18H15N5O3 — CID 42637998

IUPAC5-[6-amino-9-(2-phenylethyl)purin-8-yl]furan-2-carboxylic acid
SMILESNc1ncnc2c1nc(-c1ccc(C(=O)O)o1)n2CCc1ccccc1
InChIInChI=1S/C18H15N5O3/c19-15-14-17(21-10-20-15)23(9-8-11-4-2-1-3-5-11)16(22-14)12-6-7-13(26-12)18(24)25/h1-7,10H,8-9H2,(H,24,25)(H2,19,20,21)
InChIKeyXLIHMYPVGJXNDG-UHFFFAOYSA-N
MW349.35 g/mol
LogP2.61
Rot. Bonds5

About 5-[6-amino-9-(2-phenylethyl)purin-8-yl]furan-2-carboxylic acid

5-[6-amino-9-(2-phenylethyl)purin-8-yl]furan-2-carboxylic acid (PubChem CID 42637998) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is 5-[6-amino-9-(2-phenylethyl)purin-8-yl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-amino-9-(2-phenylethyl)purin-8-yl]furan-2-carboxylic acid
PubChem CID42637998
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC Name5-[6-amino-9-(2-phenylethyl)purin-8-yl]furan-2-carboxylic acid
SMILESNc1ncnc2c1nc(-c1ccc(C(=O)O)o1)n2CCc1ccccc1
InChIInChI=1S/C18H15N5O3/c19-15-14-17(21-10-20-15)23(9-8-11-4-2-1-3-5-11)16(22-14)12-6-7-13(26-12)18(24)25/h1-7,10H,8-9H2,(H,24,25)(H2,19,20,21)
InChIKeyXLIHMYPVGJXNDG-UHFFFAOYSA-N
XLogP2.61
TPSA120.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-Furan-2-yl-9-phenethyl-9H-purin-2-ylamine
CID 44401799
1-[2-[6-Amino-8-(furan-2-yl)-9-prop-2-ynylpurin-2-yl]ethynyl]cyclohexan-1-ol
CID 89805044
1-(6-Amino-8-furan-2-yl-9-methyl-9H-purin-2-ylethynyl)-cyclohexanol
CID 10544916
2-[6-(benzylamino)purin-9-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 44601522
N-[8-(furan-2-yl)-9-methylpurin-6-yl]-2-phenylacetamide
CID 76335304
3-[[2-Amino-6-(furan-2-yl)purin-9-yl]methyl]benzoic acid
CID 44449693
[5-[[[9-(Oxolan-2-yl)purin-6-yl]amino]methyl]furan-2-yl]methanol
CID 126651161
8-(furan-2-yl)-2-N-(2-phenylethyl)-9-propylpurine-2,6-diamine
CID 18440417
US10087188, Example 28
CID 121455834
5-(6-amino-9-(2-cyclohexylethyl)-9H-purin-8-yl)furan-2-ylphosphonic acid
CID 12037178
[5-(6-Amino-9-phenethyl-9H-purin-8-yl)-furan-2-yl]-phosphonic Acid
CID 44591776
[(2S,6R)-6-[6-[(4-fluorophenyl)methylamino]purin-9-yl]-4-(furan-2-ylmethyl)morpholin-2-yl]methanol
CID 49790312

Frequently Asked Questions

What is the IUPAC name of 5-[6-amino-9-(2-phenylethyl)purin-8-yl]furan-2-carboxylic acid?
The IUPAC name of 5-[6-amino-9-(2-phenylethyl)purin-8-yl]furan-2-carboxylic acid (CID 42637998) is 5-[6-amino-9-(2-phenylethyl)purin-8-yl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[6-amino-9-(2-phenylethyl)purin-8-yl]furan-2-carboxylic acid?
The canonical SMILES for 5-[6-amino-9-(2-phenylethyl)purin-8-yl]furan-2-carboxylic acid is Nc1ncnc2c1nc(-c1ccc(C(=O)O)o1)n2CCc1ccccc1.
What is the InChIKey of 5-[6-amino-9-(2-phenylethyl)purin-8-yl]furan-2-carboxylic acid?
The InChIKey is XLIHMYPVGJXNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3/c19-15-14-17(21-10-20-15)23(9-8-11-4-2-1-3-5-11)16(22-14)12-6-7-13(26-12)18(24)25/h1-7,10H,8-9H2,(H,24,25)(H2,19,20,21).
What are the key properties of 5-[6-amino-9-(2-phenylethyl)purin-8-yl]furan-2-carboxylic acid?
5-[6-amino-9-(2-phenylethyl)purin-8-yl]furan-2-carboxylic acid has a molecular weight of 349.35 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-amino-9-(2-phenylethyl)purin-8-yl]furan-2-carboxylic acid is sourced from PubChem (CID 42637998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).