1,7-dimethyl-8-methylsulfanyl-3-phenylpurine-2,6-dione

C14H14N4O2S — CID 12946546

IUPAC1,7-dimethyl-8-methylsulfanyl-3-phenylpurine-2,6-dione
SMILESCSc1nc2c(c(=O)n(C)c(=O)n2-c2ccccc2)n1C
InChIInChI=1S/C14H14N4O2S/c1-16-10-11(15-13(16)21-3)18(9-7-5-4-6-8-9)14(20)17(2)12(10)19/h4-8H,1-3H3
InChIKeyGVAYMJATZSCIES-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.14
Rot. Bonds2

About 1,7-dimethyl-8-methylsulfanyl-3-phenylpurine-2,6-dione

1,7-dimethyl-8-methylsulfanyl-3-phenylpurine-2,6-dione (PubChem CID 12946546) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 1,7-dimethyl-8-methylsulfanyl-3-phenylpurine-2,6-dione.

Molecular Properties

Compound Name1,7-dimethyl-8-methylsulfanyl-3-phenylpurine-2,6-dione
PubChem CID12946546
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name1,7-dimethyl-8-methylsulfanyl-3-phenylpurine-2,6-dione
SMILESCSc1nc2c(c(=O)n(C)c(=O)n2-c2ccccc2)n1C
InChIInChI=1S/C14H14N4O2S/c1-16-10-11(15-13(16)21-3)18(9-7-5-4-6-8-9)14(20)17(2)12(10)19/h4-8H,1-3H3
InChIKeyGVAYMJATZSCIES-UHFFFAOYSA-N
XLogP1.14
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 153298149
7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 628923
1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione
CID 153298174
1,3-dimethyl-5-phenyl-1,3,5-triazinane-2,4,6-trione
CID 15555687
4,6-dimethyl-12,14-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-triene-5,7,11,13-tetrone
CID 14042826
N-phenyl-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 5308165
6-methoxy-5-methyl-2-methylsulfanyl-3-phenylpyrimidin-4-one
CID 70242692
1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione
CID 3573251
1,7-dibenzyl-8-benzylsulfanyl-3-phenylpurine-2,6-dione
CID 12946548
2-methylsulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 8001799
1-(3-chlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione
CID 134118421
8-[(2-methoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 889586

Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-8-methylsulfanyl-3-phenylpurine-2,6-dione?
The IUPAC name of 1,7-dimethyl-8-methylsulfanyl-3-phenylpurine-2,6-dione (CID 12946546) is 1,7-dimethyl-8-methylsulfanyl-3-phenylpurine-2,6-dione.
What is the SMILES notation for 1,7-dimethyl-8-methylsulfanyl-3-phenylpurine-2,6-dione?
The canonical SMILES for 1,7-dimethyl-8-methylsulfanyl-3-phenylpurine-2,6-dione is CSc1nc2c(c(=O)n(C)c(=O)n2-c2ccccc2)n1C.
What is the InChIKey of 1,7-dimethyl-8-methylsulfanyl-3-phenylpurine-2,6-dione?
The InChIKey is GVAYMJATZSCIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-16-10-11(15-13(16)21-3)18(9-7-5-4-6-8-9)14(20)17(2)12(10)19/h4-8H,1-3H3.
What are the key properties of 1,7-dimethyl-8-methylsulfanyl-3-phenylpurine-2,6-dione?
1,7-dimethyl-8-methylsulfanyl-3-phenylpurine-2,6-dione has a molecular weight of 302.36 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-8-methylsulfanyl-3-phenylpurine-2,6-dione is sourced from PubChem (CID 12946546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).