7-ethyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)-5H-purin-7-ium-2,6-dione

C15H24N5O3S+ — CID 78212528

IUPAC7-ethyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)-5H-purin-7-ium-2,6-dione
SMILESCC[N+]1=C(SCCN2CCOCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C15H24N5O3S/c1-4-20-11-12(17(2)15(22)18(3)13(11)21)16-14(20)24-10-7-19-5-8-23-9-6-19/h11H,4-10H2,1-3H3/q+1
InChIKeyLIDNARCGMVKDCM-UHFFFAOYSA-N
MW354.46 g/mol
LogP-0.26
Rot. Bonds4

About 7-ethyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)-5H-purin-7-ium-2,6-dione

7-ethyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)-5H-purin-7-ium-2,6-dione (PubChem CID 78212528) has the molecular formula C15H24N5O3S+ and a molecular weight of 354.46 g/mol. Its IUPAC name is 7-ethyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-ethyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)-5H-purin-7-ium-2,6-dione
PubChem CID78212528
Molecular FormulaC15H24N5O3S+
Molecular Weight354.46 g/mol
Exact Mass354.16
IUPAC Name7-ethyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)-5H-purin-7-ium-2,6-dione
SMILESCC[N+]1=C(SCCN2CCOCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C15H24N5O3S/c1-4-20-11-12(17(2)15(22)18(3)13(11)21)16-14(20)24-10-7-19-5-8-23-9-6-19/h11H,4-10H2,1-3H3/q+1
InChIKeyLIDNARCGMVKDCM-UHFFFAOYSA-N
XLogP-0.26
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-ethyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)-5H-purin-7-ium-2,6-dione (CID 78212528) is 7-ethyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-ethyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-ethyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)-5H-purin-7-ium-2,6-dione is CC[N+]1=C(SCCN2CCOCC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 7-ethyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is LIDNARCGMVKDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N5O3S/c1-4-20-11-12(17(2)15(22)18(3)13(11)21)16-14(20)24-10-7-19-5-8-23-9-6-19/h11H,4-10H2,1-3H3/q+1.
What are the key properties of 7-ethyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)-5H-purin-7-ium-2,6-dione?
7-ethyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 354.46 g/mol, XLogP of -0.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78212528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).