9-benzyl-8-(3,5-dichlorophenyl)sulfanylpurine

C18H12Cl2N4S — CID 153325264

IUPAC9-benzyl-8-(3,5-dichlorophenyl)sulfanylpurine
SMILESClc1cc(Cl)cc(Sc2nc3cncnc3n2Cc2ccccc2)c1
InChIInChI=1S/C18H12Cl2N4S/c19-13-6-14(20)8-15(7-13)25-18-23-16-9-21-11-22-17(16)24(18)10-12-4-2-1-3-5-12/h1-9,11H,10H2
InChIKeyIZJSTJTUGAEVEY-UHFFFAOYSA-N
MW387.30 g/mol
LogP5.33
Rot. Bonds4

About 9-benzyl-8-(3,5-dichlorophenyl)sulfanylpurine

9-benzyl-8-(3,5-dichlorophenyl)sulfanylpurine (PubChem CID 153325264) has the molecular formula C18H12Cl2N4S and a molecular weight of 387.30 g/mol. Its IUPAC name is 9-benzyl-8-(3,5-dichlorophenyl)sulfanylpurine.

Molecular Properties

Compound Name9-benzyl-8-(3,5-dichlorophenyl)sulfanylpurine
PubChem CID153325264
Molecular FormulaC18H12Cl2N4S
Molecular Weight387.30 g/mol
Exact Mass386.02
IUPAC Name9-benzyl-8-(3,5-dichlorophenyl)sulfanylpurine
SMILESClc1cc(Cl)cc(Sc2nc3cncnc3n2Cc2ccccc2)c1
InChIInChI=1S/C18H12Cl2N4S/c19-13-6-14(20)8-15(7-13)25-18-23-16-9-21-11-22-17(16)24(18)10-12-4-2-1-3-5-12/h1-9,11H,10H2
InChIKeyIZJSTJTUGAEVEY-UHFFFAOYSA-N
XLogP5.33
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.30
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-8-(3,5-dichlorophenyl)sulfanylpurine?
The IUPAC name of 9-benzyl-8-(3,5-dichlorophenyl)sulfanylpurine (CID 153325264) is 9-benzyl-8-(3,5-dichlorophenyl)sulfanylpurine.
What is the SMILES notation for 9-benzyl-8-(3,5-dichlorophenyl)sulfanylpurine?
The canonical SMILES for 9-benzyl-8-(3,5-dichlorophenyl)sulfanylpurine is Clc1cc(Cl)cc(Sc2nc3cncnc3n2Cc2ccccc2)c1.
What is the InChIKey of 9-benzyl-8-(3,5-dichlorophenyl)sulfanylpurine?
The InChIKey is IZJSTJTUGAEVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4S/c19-13-6-14(20)8-15(7-13)25-18-23-16-9-21-11-22-17(16)24(18)10-12-4-2-1-3-5-12/h1-9,11H,10H2.
What are the key properties of 9-benzyl-8-(3,5-dichlorophenyl)sulfanylpurine?
9-benzyl-8-(3,5-dichlorophenyl)sulfanylpurine has a molecular weight of 387.30 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-8-(3,5-dichlorophenyl)sulfanylpurine is sourced from PubChem (CID 153325264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).