3-methyl-7-(2-methylprop-2-enyl)-8-(2-methylprop-2-enylsulfanyl)purine-2,6-dione

C14H18N4O2S — CID 776792

IUPAC3-methyl-7-(2-methylprop-2-enyl)-8-(2-methylprop-2-enylsulfanyl)purine-2,6-dione
SMILESC=C(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(=C)C
InChIInChI=1S/C14H18N4O2S/c1-8(2)6-18-10-11(15-14(18)21-7-9(3)4)17(5)13(20)16-12(10)19/h1,3,6-7H2,2,4-5H3,(H,16,19,20)
InChIKeyWQMSHBYPCHLHDV-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.67
Rot. Bonds5

About 3-methyl-7-(2-methylprop-2-enyl)-8-(2-methylprop-2-enylsulfanyl)purine-2,6-dione

3-methyl-7-(2-methylprop-2-enyl)-8-(2-methylprop-2-enylsulfanyl)purine-2,6-dione (PubChem CID 776792) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-methyl-7-(2-methylprop-2-enyl)-8-(2-methylprop-2-enylsulfanyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(2-methylprop-2-enyl)-8-(2-methylprop-2-enylsulfanyl)purine-2,6-dione
PubChem CID776792
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name3-methyl-7-(2-methylprop-2-enyl)-8-(2-methylprop-2-enylsulfanyl)purine-2,6-dione
SMILESC=C(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(=C)C
InChIInChI=1S/C14H18N4O2S/c1-8(2)6-18-10-11(15-14(18)21-7-9(3)4)17(5)13(20)16-12(10)19/h1,3,6-7H2,2,4-5H3,(H,16,19,20)
InChIKeyWQMSHBYPCHLHDV-UHFFFAOYSA-N
XLogP1.67
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.67
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-7-(2-methylprop-2-enyl)-8-methylsulfanylpurine-2,6-dione
CID 776774
8-amino-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 776805
methyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 3481736
8-(azepan-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 741827
methyl 2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 27370828
2-(7-butyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid
CID 4314624
8-[(2E)-2-butan-2-ylidenehydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 5405473
8-ethylsulfanyl-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 823109
2-[7-[(Z)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
CID 6920301
3-methyl-8-prop-2-enylsulfanyl-7-propylpurine-2,6-dione
CID 3109673
2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 2857487
ethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate
CID 741843

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(2-methylprop-2-enyl)-8-(2-methylprop-2-enylsulfanyl)purine-2,6-dione?
The IUPAC name of 3-methyl-7-(2-methylprop-2-enyl)-8-(2-methylprop-2-enylsulfanyl)purine-2,6-dione (CID 776792) is 3-methyl-7-(2-methylprop-2-enyl)-8-(2-methylprop-2-enylsulfanyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(2-methylprop-2-enyl)-8-(2-methylprop-2-enylsulfanyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-7-(2-methylprop-2-enyl)-8-(2-methylprop-2-enylsulfanyl)purine-2,6-dione is C=C(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(=C)C.
What is the InChIKey of 3-methyl-7-(2-methylprop-2-enyl)-8-(2-methylprop-2-enylsulfanyl)purine-2,6-dione?
The InChIKey is WQMSHBYPCHLHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-8(2)6-18-10-11(15-14(18)21-7-9(3)4)17(5)13(20)16-12(10)19/h1,3,6-7H2,2,4-5H3,(H,16,19,20).
What are the key properties of 3-methyl-7-(2-methylprop-2-enyl)-8-(2-methylprop-2-enylsulfanyl)purine-2,6-dione?
3-methyl-7-(2-methylprop-2-enyl)-8-(2-methylprop-2-enylsulfanyl)purine-2,6-dione has a molecular weight of 306.39 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(2-methylprop-2-enyl)-8-(2-methylprop-2-enylsulfanyl)purine-2,6-dione is sourced from PubChem (CID 776792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).