2-benzylsulfanyl-6-chloro-7H-purine;2-benzylsulfanyl-N-phenyl-7H-purin-6-amine

C30H24ClN9S2 — CID 160928587

IUPAC2-benzylsulfanyl-6-chloro-7H-purine;2-benzylsulfanyl-N-phenyl-7H-purin-6-amine
SMILESClc1nc(SCc2ccccc2)nc2nc[nH]c12.c1ccc(CSc2nc(Nc3ccccc3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C18H15N5S.C12H9ClN4S/c1-3-7-13(8-4-1)11-24-18-22-16-15(19-12-20-16)17(23-18)21-14-9-5-2-6-10-14;13-10-9-11(15-7-14-9)17-12(16-10)18-6-8-4-2-1-3-5-8/h1-10,12H,11H2,(H2,19,20,21,22,23);1-5,7H,6H2,(H,14,15,16,17)
InChIKeySSYPCFSJDIRORN-UHFFFAOYSA-N
MW610.17 g/mol
LogP7.69
Rot. Bonds8

About 2-benzylsulfanyl-6-chloro-7H-purine;2-benzylsulfanyl-N-phenyl-7H-purin-6-amine

2-benzylsulfanyl-6-chloro-7H-purine;2-benzylsulfanyl-N-phenyl-7H-purin-6-amine (PubChem CID 160928587) has the molecular formula C30H24ClN9S2 and a molecular weight of 610.17 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-chloro-7H-purine;2-benzylsulfanyl-N-phenyl-7H-purin-6-amine.

Molecular Properties

Compound Name2-benzylsulfanyl-6-chloro-7H-purine;2-benzylsulfanyl-N-phenyl-7H-purin-6-amine
PubChem CID160928587
Molecular FormulaC30H24ClN9S2
Molecular Weight610.17 g/mol
Exact Mass609.13
IUPAC Name2-benzylsulfanyl-6-chloro-7H-purine;2-benzylsulfanyl-N-phenyl-7H-purin-6-amine
SMILESClc1nc(SCc2ccccc2)nc2nc[nH]c12.c1ccc(CSc2nc(Nc3ccccc3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C18H15N5S.C12H9ClN4S/c1-3-7-13(8-4-1)11-24-18-22-16-15(19-12-20-16)17(23-18)21-14-9-5-2-6-10-14;13-10-9-11(15-7-14-9)17-12(16-10)18-6-8-4-2-1-3-5-8/h1-10,12H,11H2,(H2,19,20,21,22,23);1-5,7H,6H2,(H,14,15,16,17)
InChIKeySSYPCFSJDIRORN-UHFFFAOYSA-N
XLogP7.69
TPSA120.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.17
LogP ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-chloro-7H-purine;2-benzylsulfanyl-N-phenyl-7H-purin-6-amine?
The IUPAC name of 2-benzylsulfanyl-6-chloro-7H-purine;2-benzylsulfanyl-N-phenyl-7H-purin-6-amine (CID 160928587) is 2-benzylsulfanyl-6-chloro-7H-purine;2-benzylsulfanyl-N-phenyl-7H-purin-6-amine.
What is the SMILES notation for 2-benzylsulfanyl-6-chloro-7H-purine;2-benzylsulfanyl-N-phenyl-7H-purin-6-amine?
The canonical SMILES for 2-benzylsulfanyl-6-chloro-7H-purine;2-benzylsulfanyl-N-phenyl-7H-purin-6-amine is Clc1nc(SCc2ccccc2)nc2nc[nH]c12.c1ccc(CSc2nc(Nc3ccccc3)c3[nH]cnc3n2)cc1.
What is the InChIKey of 2-benzylsulfanyl-6-chloro-7H-purine;2-benzylsulfanyl-N-phenyl-7H-purin-6-amine?
The InChIKey is SSYPCFSJDIRORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5S.C12H9ClN4S/c1-3-7-13(8-4-1)11-24-18-22-16-15(19-12-20-16)17(23-18)21-14-9-5-2-6-10-14;13-10-9-11(15-7-14-9)17-12(16-10)18-6-8-4-2-1-3-5-8/h1-10,12H,11H2,(H2,19,20,21,22,23);1-5,7H,6H2,(H,14,15,16,17).
What are the key properties of 2-benzylsulfanyl-6-chloro-7H-purine;2-benzylsulfanyl-N-phenyl-7H-purin-6-amine?
2-benzylsulfanyl-6-chloro-7H-purine;2-benzylsulfanyl-N-phenyl-7H-purin-6-amine has a molecular weight of 610.17 g/mol, XLogP of 7.69, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-chloro-7H-purine;2-benzylsulfanyl-N-phenyl-7H-purin-6-amine is sourced from PubChem (CID 160928587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).