1,3,7-trimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione

C14H21N5O3S — CID 859793

IUPAC1,3,7-trimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCCN3CCOCC3)n2C)n(C)c1=O
InChIInChI=1S/C14H21N5O3S/c1-16-10-11(17(2)14(21)18(3)12(10)20)15-13(16)23-9-6-19-4-7-22-8-5-19/h4-9H2,1-3H3
InChIKeyXMNXQDVUEXECOD-UHFFFAOYSA-N
MW339.42 g/mol
LogP-0.61
Rot. Bonds4

About 1,3,7-trimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione

1,3,7-trimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione (PubChem CID 859793) has the molecular formula C14H21N5O3S and a molecular weight of 339.42 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione
PubChem CID859793
Molecular FormulaC14H21N5O3S
Molecular Weight339.42 g/mol
Exact Mass339.14
IUPAC Name1,3,7-trimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCCN3CCOCC3)n2C)n(C)c1=O
InChIInChI=1S/C14H21N5O3S/c1-16-10-11(17(2)14(21)18(3)12(10)20)15-13(16)23-9-6-19-4-7-22-8-5-19/h4-9H2,1-3H3
InChIKeyXMNXQDVUEXECOD-UHFFFAOYSA-N
XLogP-0.61
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione (CID 859793) is 1,3,7-trimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione is Cn1c(=O)c2c(nc(SCCN3CCOCC3)n2C)n(C)c1=O.
What is the InChIKey of 1,3,7-trimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione?
The InChIKey is XMNXQDVUEXECOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3S/c1-16-10-11(17(2)14(21)18(3)12(10)20)15-13(16)23-9-6-19-4-7-22-8-5-19/h4-9H2,1-3H3.
What are the key properties of 1,3,7-trimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione?
1,3,7-trimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione has a molecular weight of 339.42 g/mol, XLogP of -0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione is sourced from PubChem (CID 859793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).