3-methyl-8-phenylsulfanyl-7-prop-2-enylpurine-2,6-dione

C15H14N4O2S — CID 1092001

IUPAC3-methyl-8-phenylsulfanyl-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(Sc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C15H14N4O2S/c1-3-9-19-11-12(18(2)14(21)17-13(11)20)16-15(19)22-10-7-5-4-6-8-10/h3-8H,1,9H2,2H3,(H,17,20,21)
InChIKeyGPEGXNJAMFBIDZ-UHFFFAOYSA-N
MW314.37 g/mol
LogP1.76
Rot. Bonds4

About 3-methyl-8-phenylsulfanyl-7-prop-2-enylpurine-2,6-dione

3-methyl-8-phenylsulfanyl-7-prop-2-enylpurine-2,6-dione (PubChem CID 1092001) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 3-methyl-8-phenylsulfanyl-7-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-phenylsulfanyl-7-prop-2-enylpurine-2,6-dione
PubChem CID1092001
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name3-methyl-8-phenylsulfanyl-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(Sc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C15H14N4O2S/c1-3-9-19-11-12(18(2)14(21)17-13(11)20)16-15(19)22-10-7-5-4-6-8-10/h3-8H,1,9H2,2H3,(H,17,20,21)
InChIKeyGPEGXNJAMFBIDZ-UHFFFAOYSA-N
XLogP1.76
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-8-phenylsulfanyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione
CID 82018448
8-ethylsulfanyl-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 823109
3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enylpurine-2,6-dione
CID 747121
8-(2-hydroxypropylsulfanyl)-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 3106067
3-methyl-8-(4-methylphenyl)sulfanyl-7-octylpurine-2,6-dione
CID 16619025
8-hydrazinyl-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 823143
8-(4-chlorophenyl)sulfanyl-7-[3-(4-chlorophenyl)sulfanylpropyl]-3-methylpurine-2,6-dione
CID 44967677
7-(3-chlorobut-2-enyl)-3-methyl-8-phenacylsulfanylpurine-2,6-dione
CID 71961828
8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione
CID 678087
3-methyl-8-prop-2-enylsulfanyl-7-propylpurine-2,6-dione
CID 3109673
7-benzyl-8-(1H-imidazol-2-ylsulfanyl)-3-methylpurine-2,6-dione
CID 122505989
3-methyl-7-[(3-methylphenyl)methyl]-8-prop-2-enylsulfanylpurine-2,6-dione
CID 3120073

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-phenylsulfanyl-7-prop-2-enylpurine-2,6-dione?
The IUPAC name of 3-methyl-8-phenylsulfanyl-7-prop-2-enylpurine-2,6-dione (CID 1092001) is 3-methyl-8-phenylsulfanyl-7-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-8-phenylsulfanyl-7-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 3-methyl-8-phenylsulfanyl-7-prop-2-enylpurine-2,6-dione is C=CCn1c(Sc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-methyl-8-phenylsulfanyl-7-prop-2-enylpurine-2,6-dione?
The InChIKey is GPEGXNJAMFBIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-3-9-19-11-12(18(2)14(21)17-13(11)20)16-15(19)22-10-7-5-4-6-8-10/h3-8H,1,9H2,2H3,(H,17,20,21).
What are the key properties of 3-methyl-8-phenylsulfanyl-7-prop-2-enylpurine-2,6-dione?
3-methyl-8-phenylsulfanyl-7-prop-2-enylpurine-2,6-dione has a molecular weight of 314.37 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-phenylsulfanyl-7-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 1092001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).