8-(2-methoxy-3-prop-2-enylsulfanylphenyl)-7H-purine

C15H14N4OS — CID 70499425

IUPAC8-(2-methoxy-3-prop-2-enylsulfanylphenyl)-7H-purine
SMILESC=CCSc1cccc(-c2nc3ncncc3[nH]2)c1OC
InChIInChI=1S/C15H14N4OS/c1-3-7-21-12-6-4-5-10(13(12)20-2)14-18-11-8-16-9-17-15(11)19-14/h3-6,8-9H,1,7H2,2H3,(H,16,17,18,19)
InChIKeyAFCZKGFWMDBYEH-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.31
Rot. Bonds5

About 8-(2-methoxy-3-prop-2-enylsulfanylphenyl)-7H-purine

8-(2-methoxy-3-prop-2-enylsulfanylphenyl)-7H-purine (PubChem CID 70499425) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 8-(2-methoxy-3-prop-2-enylsulfanylphenyl)-7H-purine.

Molecular Properties

Compound Name8-(2-methoxy-3-prop-2-enylsulfanylphenyl)-7H-purine
PubChem CID70499425
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name8-(2-methoxy-3-prop-2-enylsulfanylphenyl)-7H-purine
SMILESC=CCSc1cccc(-c2nc3ncncc3[nH]2)c1OC
InChIInChI=1S/C15H14N4OS/c1-3-7-21-12-6-4-5-10(13(12)20-2)14-18-11-8-16-9-17-15(11)19-14/h3-6,8-9H,1,7H2,2H3,(H,16,17,18,19)
InChIKeyAFCZKGFWMDBYEH-UHFFFAOYSA-N
XLogP3.31
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxy-3-prop-2-enylsulfanylphenyl)-7H-purine?
The IUPAC name of 8-(2-methoxy-3-prop-2-enylsulfanylphenyl)-7H-purine (CID 70499425) is 8-(2-methoxy-3-prop-2-enylsulfanylphenyl)-7H-purine.
What is the SMILES notation for 8-(2-methoxy-3-prop-2-enylsulfanylphenyl)-7H-purine?
The canonical SMILES for 8-(2-methoxy-3-prop-2-enylsulfanylphenyl)-7H-purine is C=CCSc1cccc(-c2nc3ncncc3[nH]2)c1OC.
What is the InChIKey of 8-(2-methoxy-3-prop-2-enylsulfanylphenyl)-7H-purine?
The InChIKey is AFCZKGFWMDBYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-3-7-21-12-6-4-5-10(13(12)20-2)14-18-11-8-16-9-17-15(11)19-14/h3-6,8-9H,1,7H2,2H3,(H,16,17,18,19).
What are the key properties of 8-(2-methoxy-3-prop-2-enylsulfanylphenyl)-7H-purine?
8-(2-methoxy-3-prop-2-enylsulfanylphenyl)-7H-purine has a molecular weight of 298.37 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxy-3-prop-2-enylsulfanylphenyl)-7H-purine is sourced from PubChem (CID 70499425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).