8-(2-phenylethylsulfanyl)-7H-purin-6-amine

C13H13N5S — CID 785308

IUPAC8-(2-phenylethylsulfanyl)-7H-purin-6-amine
SMILESNc1ncnc2nc(SCCc3ccccc3)[nH]c12
InChIInChI=1S/C13H13N5S/c14-11-10-12(16-8-15-11)18-13(17-10)19-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,14,15,16,17,18)
InChIKeyBVIPAPIEARDVLI-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.27
Rot. Bonds4

About 8-(2-phenylethylsulfanyl)-7H-purin-6-amine

8-(2-phenylethylsulfanyl)-7H-purin-6-amine (PubChem CID 785308) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is 8-(2-phenylethylsulfanyl)-7H-purin-6-amine.

Molecular Properties

Compound Name8-(2-phenylethylsulfanyl)-7H-purin-6-amine
PubChem CID785308
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC Name8-(2-phenylethylsulfanyl)-7H-purin-6-amine
SMILESNc1ncnc2nc(SCCc3ccccc3)[nH]c12
InChIInChI=1S/C13H13N5S/c14-11-10-12(16-8-15-11)18-13(17-10)19-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,14,15,16,17,18)
InChIKeyBVIPAPIEARDVLI-UHFFFAOYSA-N
XLogP2.27
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(2-phenylethylsulfanyl)-7H-purin-6-amine?
The IUPAC name of 8-(2-phenylethylsulfanyl)-7H-purin-6-amine (CID 785308) is 8-(2-phenylethylsulfanyl)-7H-purin-6-amine.
What is the SMILES notation for 8-(2-phenylethylsulfanyl)-7H-purin-6-amine?
The canonical SMILES for 8-(2-phenylethylsulfanyl)-7H-purin-6-amine is Nc1ncnc2nc(SCCc3ccccc3)[nH]c12.
What is the InChIKey of 8-(2-phenylethylsulfanyl)-7H-purin-6-amine?
The InChIKey is BVIPAPIEARDVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c14-11-10-12(16-8-15-11)18-13(17-10)19-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,14,15,16,17,18).
What are the key properties of 8-(2-phenylethylsulfanyl)-7H-purin-6-amine?
8-(2-phenylethylsulfanyl)-7H-purin-6-amine has a molecular weight of 271.35 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-phenylethylsulfanyl)-7H-purin-6-amine is sourced from PubChem (CID 785308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).