1,3-dimethyl-8-(1-methylimidazol-2-yl)sulfanyl-7-propan-2-ylpurine-2,6-dione

C14H18N6O2S — CID 645685

IUPAC1,3-dimethyl-8-(1-methylimidazol-2-yl)sulfanyl-7-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(Sc2nccn2C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H18N6O2S/c1-8(2)20-9-10(18(4)14(22)19(5)11(9)21)16-13(20)23-12-15-6-7-17(12)3/h6-8H,1-5H3
InChIKeyCGQBOVIIOVEYMO-UHFFFAOYSA-N
MW334.41 g/mol
LogP0.90
Rot. Bonds3

About 1,3-dimethyl-8-(1-methylimidazol-2-yl)sulfanyl-7-propan-2-ylpurine-2,6-dione

1,3-dimethyl-8-(1-methylimidazol-2-yl)sulfanyl-7-propan-2-ylpurine-2,6-dione (PubChem CID 645685) has the molecular formula C14H18N6O2S and a molecular weight of 334.41 g/mol. Its IUPAC name is 1,3-dimethyl-8-(1-methylimidazol-2-yl)sulfanyl-7-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(1-methylimidazol-2-yl)sulfanyl-7-propan-2-ylpurine-2,6-dione
PubChem CID645685
Molecular FormulaC14H18N6O2S
Molecular Weight334.41 g/mol
Exact Mass334.12
IUPAC Name1,3-dimethyl-8-(1-methylimidazol-2-yl)sulfanyl-7-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(Sc2nccn2C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H18N6O2S/c1-8(2)20-9-10(18(4)14(22)19(5)11(9)21)16-13(20)23-12-15-6-7-17(12)3/h6-8H,1-5H3
InChIKeyCGQBOVIIOVEYMO-UHFFFAOYSA-N
XLogP0.90
TPSA79.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(1-methylimidazol-2-yl)sulfanyl-7-propan-2-ylpurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(1-methylimidazol-2-yl)sulfanyl-7-propan-2-ylpurine-2,6-dione (CID 645685) is 1,3-dimethyl-8-(1-methylimidazol-2-yl)sulfanyl-7-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(1-methylimidazol-2-yl)sulfanyl-7-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(1-methylimidazol-2-yl)sulfanyl-7-propan-2-ylpurine-2,6-dione is CC(C)n1c(Sc2nccn2C)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-8-(1-methylimidazol-2-yl)sulfanyl-7-propan-2-ylpurine-2,6-dione?
The InChIKey is CGQBOVIIOVEYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2S/c1-8(2)20-9-10(18(4)14(22)19(5)11(9)21)16-13(20)23-12-15-6-7-17(12)3/h6-8H,1-5H3.
What are the key properties of 1,3-dimethyl-8-(1-methylimidazol-2-yl)sulfanyl-7-propan-2-ylpurine-2,6-dione?
1,3-dimethyl-8-(1-methylimidazol-2-yl)sulfanyl-7-propan-2-ylpurine-2,6-dione has a molecular weight of 334.41 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(1-methylimidazol-2-yl)sulfanyl-7-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 645685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).