6-anilinooxy-7H-purin-1-ium-2-amine

C11H11N6O+ — CID 101171501

IUPAC6-anilinooxy-7H-purin-1-ium-2-amine
SMILESNc1nc2nc[nH]c2c(ONc2ccccc2)[nH+]1
InChIInChI=1S/C11H10N6O/c12-11-15-9-8(13-6-14-9)10(16-11)18-17-7-4-2-1-3-5-7/h1-6,17H,(H3,12,13,14,15,16)/p+1
InChIKeyYLOAHSPYGYPUIQ-UHFFFAOYSA-O
MW243.25 g/mol
LogP0.76
Rot. Bonds3

About 6-anilinooxy-7H-purin-1-ium-2-amine

6-anilinooxy-7H-purin-1-ium-2-amine (PubChem CID 101171501) has the molecular formula C11H11N6O+ and a molecular weight of 243.25 g/mol. Its IUPAC name is 6-anilinooxy-7H-purin-1-ium-2-amine.

Molecular Properties

Compound Name6-anilinooxy-7H-purin-1-ium-2-amine
PubChem CID101171501
Molecular FormulaC11H11N6O+
Molecular Weight243.25 g/mol
Exact Mass243.10
IUPAC Name6-anilinooxy-7H-purin-1-ium-2-amine
SMILESNc1nc2nc[nH]c2c(ONc2ccccc2)[nH+]1
InChIInChI=1S/C11H10N6O/c12-11-15-9-8(13-6-14-9)10(16-11)18-17-7-4-2-1-3-5-7/h1-6,17H,(H3,12,13,14,15,16)/p+1
InChIKeyYLOAHSPYGYPUIQ-UHFFFAOYSA-O
XLogP0.76
TPSA102.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-7H-purin-1-ium-2-amine
CID 173027672
6-(1-benzofuran-2-ylmethoxy)-7H-purin-1-ium-2-amine
CID 123732413
6-(2-phenylethylsulfanyl)-7H-purin-1-ium-2-amine
CID 123502521
6-N-(2,2-diphenylethyl)-7H-purine-2,6-diamine
CID 139906156
2-phenylsulfanyl-7H-purin-6-amine
CID 69289751
2-benzyl-7H-purin-6-amine
CID 15986830
5-chloro-N-phenyl-1H-imidazo[4,5-b]pyridin-7-amine
CID 14391780
6-N-(1-phenylpropyl)-7H-purine-2,6-diamine
CID 104623517
2-amino-1,7-dihydropurin-6-one;anthracene-9,10-dione
CID 136626730
2-phenyl-1,7-dihydropurin-6-one
CID 135531822
6-N-fluoro-7H-purine-2,6-diamine
CID 143836083
benzamide;7H-purin-6-amine
CID 66705736

Frequently Asked Questions

What is the IUPAC name of 6-anilinooxy-7H-purin-1-ium-2-amine?
The IUPAC name of 6-anilinooxy-7H-purin-1-ium-2-amine (CID 101171501) is 6-anilinooxy-7H-purin-1-ium-2-amine.
What is the SMILES notation for 6-anilinooxy-7H-purin-1-ium-2-amine?
The canonical SMILES for 6-anilinooxy-7H-purin-1-ium-2-amine is Nc1nc2nc[nH]c2c(ONc2ccccc2)[nH+]1.
What is the InChIKey of 6-anilinooxy-7H-purin-1-ium-2-amine?
The InChIKey is YLOAHSPYGYPUIQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H10N6O/c12-11-15-9-8(13-6-14-9)10(16-11)18-17-7-4-2-1-3-5-7/h1-6,17H,(H3,12,13,14,15,16)/p+1.
What are the key properties of 6-anilinooxy-7H-purin-1-ium-2-amine?
6-anilinooxy-7H-purin-1-ium-2-amine has a molecular weight of 243.25 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anilinooxy-7H-purin-1-ium-2-amine is sourced from PubChem (CID 101171501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).