6-(2-phenylethylsulfanyl)-7H-purin-1-ium-2-amine

C13H14N5S+ — CID 123502521

IUPAC6-(2-phenylethylsulfanyl)-7H-purin-1-ium-2-amine
SMILESNc1nc2nc[nH]c2c(SCCc2ccccc2)[nH+]1
InChIInChI=1S/C13H13N5S/c14-13-17-11-10(15-8-16-11)12(18-13)19-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,14,15,16,17,18)/p+1
InChIKeyPAAAKNYXXIVNCJ-UHFFFAOYSA-O
MW272.36 g/mol
LogP1.69
Rot. Bonds4

About 6-(2-phenylethylsulfanyl)-7H-purin-1-ium-2-amine

6-(2-phenylethylsulfanyl)-7H-purin-1-ium-2-amine (PubChem CID 123502521) has the molecular formula C13H14N5S+ and a molecular weight of 272.36 g/mol. Its IUPAC name is 6-(2-phenylethylsulfanyl)-7H-purin-1-ium-2-amine.

Molecular Properties

Compound Name6-(2-phenylethylsulfanyl)-7H-purin-1-ium-2-amine
PubChem CID123502521
Molecular FormulaC13H14N5S+
Molecular Weight272.36 g/mol
Exact Mass272.10
IUPAC Name6-(2-phenylethylsulfanyl)-7H-purin-1-ium-2-amine
SMILESNc1nc2nc[nH]c2c(SCCc2ccccc2)[nH+]1
InChIInChI=1S/C13H13N5S/c14-13-17-11-10(15-8-16-11)12(18-13)19-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,14,15,16,17,18)/p+1
InChIKeyPAAAKNYXXIVNCJ-UHFFFAOYSA-O
XLogP1.69
TPSA81.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-(2-phenylethylsulfanyl)-7H-purin-1-ium-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-anilinooxy-7H-purin-1-ium-2-amine
CID 101171501
2-benzyl-7H-purin-6-amine
CID 15986830
6-N-methyl-6-N-(2-phenylethyl)-7H-purine-2,6-diamine
CID 44776717
6-(3-phenylpropylsulfanyl)-7H-purine
CID 135397811
2-amino-1-benzylsulfanyl-7H-purin-6-one
CID 21115330
2-(aminomethyl)-N-(2-phenylethyl)-7H-purin-6-amine
CID 142654616
6-methoxy-7H-purin-1-ium-2-amine
CID 173027672
N-methyl-2-(2-phenylethyl)-7H-purin-6-amine
CID 10956074
N-methyl-6-(3-phenylpropoxy)-7H-purin-2-amine
CID 114787552
N-methyl-2-(3-phenylpropyl)-7H-purin-6-amine
CID 11747563
6-(1-benzofuran-2-ylmethoxy)-7H-purin-1-ium-2-amine
CID 123732413
2-phenylsulfanyl-7H-purin-6-amine
CID 69289751

Frequently Asked Questions

What is the IUPAC name of 6-(2-phenylethylsulfanyl)-7H-purin-1-ium-2-amine?
The IUPAC name of 6-(2-phenylethylsulfanyl)-7H-purin-1-ium-2-amine (CID 123502521) is 6-(2-phenylethylsulfanyl)-7H-purin-1-ium-2-amine.
What is the SMILES notation for 6-(2-phenylethylsulfanyl)-7H-purin-1-ium-2-amine?
The canonical SMILES for 6-(2-phenylethylsulfanyl)-7H-purin-1-ium-2-amine is Nc1nc2nc[nH]c2c(SCCc2ccccc2)[nH+]1.
What is the InChIKey of 6-(2-phenylethylsulfanyl)-7H-purin-1-ium-2-amine?
The InChIKey is PAAAKNYXXIVNCJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H13N5S/c14-13-17-11-10(15-8-16-11)12(18-13)19-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,14,15,16,17,18)/p+1.
What are the key properties of 6-(2-phenylethylsulfanyl)-7H-purin-1-ium-2-amine?
6-(2-phenylethylsulfanyl)-7H-purin-1-ium-2-amine has a molecular weight of 272.36 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-phenylethylsulfanyl)-7H-purin-1-ium-2-amine is sourced from PubChem (CID 123502521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).