1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione

C11H12N4O2S — CID 153298174

IUPAC1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)n(C)c(=O)c2c1nc(SC)n2C
InChIInChI=1S/C11H12N4O2S/c1-5-6-15-8-7(9(16)14(3)11(15)17)13(2)10(12-8)18-4/h1H,6H2,2-4H3
InChIKeyILZQVZKMKSCPPR-UHFFFAOYSA-N
MW264.31 g/mol
LogP-0.21
Rot. Bonds2

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

1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione (PubChem CID 153298174) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione.

Molecular Properties

Compound Name1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione
PubChem CID153298174
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)n(C)c(=O)c2c1nc(SC)n2C
InChIInChI=1S/C11H12N4O2S/c1-5-6-15-8-7(9(16)14(3)11(15)17)13(2)10(12-8)18-4/h1H,6H2,2-4H3
InChIKeyILZQVZKMKSCPPR-UHFFFAOYSA-N
XLogP-0.21
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-prop-2-ynyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione
CID 153298126
1-(cyclopropylmethyl)-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 153298197
3,6-dimethyl-7-methylsulfanyl-1-prop-2-ynylimidazo[1,2-a][1,3,5]triazine-2,4-dione
CID 153298097
1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 153298149
1,7-dimethyl-8-methylsulfanyl-3-phenylpurine-2,6-dione
CID 12946546
7-heptyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 2967939
3,7-dimethyl-8-methylsulfonyl-1-prop-2-ynylpurine-2,6-dione
CID 146282996
1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione
CID 3573251
3,7-dimethyl-8-(4-methylphenyl)-1-prop-2-ynylpurine-2,6-dione
CID 89243440
7-(2-methoxyethyl)-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 6462253
3-ethyl-1,7,8-trimethylpurine-2,6-dione
CID 59939546
7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 628923

Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione?
The IUPAC name of 1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione (CID 153298174) is 1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione.
What is the SMILES notation for 1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione?
The canonical SMILES for 1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione is C#CCn1c(=O)n(C)c(=O)c2c1nc(SC)n2C.
What is the InChIKey of 1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione?
The InChIKey is ILZQVZKMKSCPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-5-6-15-8-7(9(16)14(3)11(15)17)13(2)10(12-8)18-4/h1H,6H2,2-4H3.
What are the key properties of 1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione?
1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione has a molecular weight of 264.31 g/mol, XLogP of -0.21, 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-prop-2-ynylpurine-2,6-dione is sourced from PubChem (CID 153298174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).