7-ethyl-3-[(4-iodophenyl)methyl]-8-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)purine-2,6-dione

C20H17IN8O2S — CID 163594768

IUPAC7-ethyl-3-[(4-iodophenyl)methyl]-8-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)purine-2,6-dione
SMILESCCn1c(CSc2nc3ncccn3n2)nc2c1c(=O)[nH]c(=O)n2Cc1ccc(I)cc1
InChIInChI=1S/C20H17IN8O2S/c1-2-27-14(11-32-19-25-18-22-8-3-9-29(18)26-19)23-16-15(27)17(30)24-20(31)28(16)10-12-4-6-13(21)7-5-12/h3-9H,2,10-11H2,1H3,(H,24,30,31)
InChIKeyGSMMPHUQXUEPOX-UHFFFAOYSA-N
MW560.38 g/mol
LogP2.29
Rot. Bonds6

About 7-ethyl-3-[(4-iodophenyl)methyl]-8-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)purine-2,6-dione

7-ethyl-3-[(4-iodophenyl)methyl]-8-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)purine-2,6-dione (PubChem CID 163594768) has the molecular formula C20H17IN8O2S and a molecular weight of 560.38 g/mol. Its IUPAC name is 7-ethyl-3-[(4-iodophenyl)methyl]-8-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name7-ethyl-3-[(4-iodophenyl)methyl]-8-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)purine-2,6-dione
PubChem CID163594768
Molecular FormulaC20H17IN8O2S
Molecular Weight560.38 g/mol
Exact Mass560.02
IUPAC Name7-ethyl-3-[(4-iodophenyl)methyl]-8-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)purine-2,6-dione
SMILESCCn1c(CSc2nc3ncccn3n2)nc2c1c(=O)[nH]c(=O)n2Cc1ccc(I)cc1
InChIInChI=1S/C20H17IN8O2S/c1-2-27-14(11-32-19-25-18-22-8-3-9-29(18)26-19)23-16-15(27)17(30)24-20(31)28(16)10-12-4-6-13(21)7-5-12/h3-9H,2,10-11H2,1H3,(H,24,30,31)
InChIKeyGSMMPHUQXUEPOX-UHFFFAOYSA-N
XLogP2.29
TPSA115.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3-[(4-iodophenyl)methyl]-8-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)purine-2,6-dione?
The IUPAC name of 7-ethyl-3-[(4-iodophenyl)methyl]-8-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)purine-2,6-dione (CID 163594768) is 7-ethyl-3-[(4-iodophenyl)methyl]-8-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)purine-2,6-dione.
What is the SMILES notation for 7-ethyl-3-[(4-iodophenyl)methyl]-8-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)purine-2,6-dione?
The canonical SMILES for 7-ethyl-3-[(4-iodophenyl)methyl]-8-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)purine-2,6-dione is CCn1c(CSc2nc3ncccn3n2)nc2c1c(=O)[nH]c(=O)n2Cc1ccc(I)cc1.
What is the InChIKey of 7-ethyl-3-[(4-iodophenyl)methyl]-8-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)purine-2,6-dione?
The InChIKey is GSMMPHUQXUEPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17IN8O2S/c1-2-27-14(11-32-19-25-18-22-8-3-9-29(18)26-19)23-16-15(27)17(30)24-20(31)28(16)10-12-4-6-13(21)7-5-12/h3-9H,2,10-11H2,1H3,(H,24,30,31).
What are the key properties of 7-ethyl-3-[(4-iodophenyl)methyl]-8-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)purine-2,6-dione?
7-ethyl-3-[(4-iodophenyl)methyl]-8-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)purine-2,6-dione has a molecular weight of 560.38 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3-[(4-iodophenyl)methyl]-8-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)purine-2,6-dione is sourced from PubChem (CID 163594768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).