1-(cyclopropylmethyl)-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione

C12H16N4O2S — CID 153298197

IUPAC1-(cyclopropylmethyl)-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione
SMILESCSc1nc2c(c(=O)n(CC3CC3)c(=O)n2C)n1C
InChIInChI=1S/C12H16N4O2S/c1-14-8-9(13-11(14)19-3)15(2)12(18)16(10(8)17)6-7-4-5-7/h7H,4-6H2,1-3H3
InChIKeyXONMTYIKQFBGIG-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.57
Rot. Bonds3

About 1-(cyclopropylmethyl)-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione

1-(cyclopropylmethyl)-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione (PubChem CID 153298197) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione
PubChem CID153298197
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name1-(cyclopropylmethyl)-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione
SMILESCSc1nc2c(c(=O)n(CC3CC3)c(=O)n2C)n1C
InChIInChI=1S/C12H16N4O2S/c1-14-8-9(13-11(14)19-3)15(2)12(18)16(10(8)17)6-7-4-5-7/h7H,4-6H2,1-3H3
InChIKeyXONMTYIKQFBGIG-UHFFFAOYSA-N
XLogP0.57
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-chloro-1-(cyclopropylmethyl)-3,7-dimethylpurine-2,6-dione
CID 153298083
1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 153298149
1,3-bis(cyclopropylmethyl)-7,8-dimethylpurine-2,6-dione
CID 59057360
8-amino-1,3-bis(cyclopropylmethyl)-7-methylpurine-2,6-dione
CID 10039809
1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione
CID 153298174
7-(cyclopropylmethyl)-3-methyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione
CID 121279396
8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-(cyclohexylmethyl)-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione
CID 69451125
8-chloro-1-(cyclopropylmethyl)-3-methyl-7H-purine-2,6-dione
CID 166290964
3-(cyclopropylmethyl)-1-methylquinazoline-2,4-dione
CID 90714195
1-methyl-6-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-1,3,5-triazine-2,4-dione
CID 124926183
7-heptyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 2967939
1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione
CID 3573251

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione?
The IUPAC name of 1-(cyclopropylmethyl)-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione (CID 153298197) is 1-(cyclopropylmethyl)-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione.
What is the SMILES notation for 1-(cyclopropylmethyl)-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione?
The canonical SMILES for 1-(cyclopropylmethyl)-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione is CSc1nc2c(c(=O)n(CC3CC3)c(=O)n2C)n1C.
What is the InChIKey of 1-(cyclopropylmethyl)-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione?
The InChIKey is XONMTYIKQFBGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-14-8-9(13-11(14)19-3)15(2)12(18)16(10(8)17)6-7-4-5-7/h7H,4-6H2,1-3H3.
What are the key properties of 1-(cyclopropylmethyl)-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione?
1-(cyclopropylmethyl)-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione has a molecular weight of 280.35 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione is sourced from PubChem (CID 153298197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).