8-(4-methoxyphenyl)-6-phenylsulfanyl-7H-purine

C18H14N4OS — CID 118537732

IUPAC8-(4-methoxyphenyl)-6-phenylsulfanyl-7H-purine
SMILESCOc1ccc(-c2nc3ncnc(Sc4ccccc4)c3[nH]2)cc1
InChIInChI=1S/C18H14N4OS/c1-23-13-9-7-12(8-10-13)16-21-15-17(22-16)19-11-20-18(15)24-14-5-3-2-4-6-14/h2-11H,1H3,(H,19,20,21,22)
InChIKeyCVQPVTHOHMPZLY-UHFFFAOYSA-N
MW334.40 g/mol
LogP4.18
Rot. Bonds4

About 8-(4-methoxyphenyl)-6-phenylsulfanyl-7H-purine

8-(4-methoxyphenyl)-6-phenylsulfanyl-7H-purine (PubChem CID 118537732) has the molecular formula C18H14N4OS and a molecular weight of 334.40 g/mol. Its IUPAC name is 8-(4-methoxyphenyl)-6-phenylsulfanyl-7H-purine.

Molecular Properties

Compound Name8-(4-methoxyphenyl)-6-phenylsulfanyl-7H-purine
PubChem CID118537732
Molecular FormulaC18H14N4OS
Molecular Weight334.40 g/mol
Exact Mass334.09
IUPAC Name8-(4-methoxyphenyl)-6-phenylsulfanyl-7H-purine
SMILESCOc1ccc(-c2nc3ncnc(Sc4ccccc4)c3[nH]2)cc1
InChIInChI=1S/C18H14N4OS/c1-23-13-9-7-12(8-10-13)16-21-15-17(22-16)19-11-20-18(15)24-14-5-3-2-4-6-14/h2-11H,1H3,(H,19,20,21,22)
InChIKeyCVQPVTHOHMPZLY-UHFFFAOYSA-N
XLogP4.18
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methoxyphenyl)-6-phenylsulfanyl-7H-purine?
The IUPAC name of 8-(4-methoxyphenyl)-6-phenylsulfanyl-7H-purine (CID 118537732) is 8-(4-methoxyphenyl)-6-phenylsulfanyl-7H-purine.
What is the SMILES notation for 8-(4-methoxyphenyl)-6-phenylsulfanyl-7H-purine?
The canonical SMILES for 8-(4-methoxyphenyl)-6-phenylsulfanyl-7H-purine is COc1ccc(-c2nc3ncnc(Sc4ccccc4)c3[nH]2)cc1.
What is the InChIKey of 8-(4-methoxyphenyl)-6-phenylsulfanyl-7H-purine?
The InChIKey is CVQPVTHOHMPZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4OS/c1-23-13-9-7-12(8-10-13)16-21-15-17(22-16)19-11-20-18(15)24-14-5-3-2-4-6-14/h2-11H,1H3,(H,19,20,21,22).
What are the key properties of 8-(4-methoxyphenyl)-6-phenylsulfanyl-7H-purine?
8-(4-methoxyphenyl)-6-phenylsulfanyl-7H-purine has a molecular weight of 334.40 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methoxyphenyl)-6-phenylsulfanyl-7H-purine is sourced from PubChem (CID 118537732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).