2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-ethylsulfonylbenzoate

C18H20N4O6S — CID 55385540

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)OCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H20N4O6S/c1-4-29(26,27)13-8-6-5-7-12(13)17(24)28-10-9-22-11-19-15-14(22)16(23)21(3)18(25)20(15)2/h5-8,11H,4,9-10H2,1-3H3
InChIKeyRUFMEVWGOIKSKV-UHFFFAOYSA-N
MW420.45 g/mol
LogP0.08
Rot. Bonds6

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-ethylsulfonylbenzoate

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-ethylsulfonylbenzoate (PubChem CID 55385540) has the molecular formula C18H20N4O6S and a molecular weight of 420.45 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-ethylsulfonylbenzoate.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-ethylsulfonylbenzoate
PubChem CID55385540
Molecular FormulaC18H20N4O6S
Molecular Weight420.45 g/mol
Exact Mass420.11
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)OCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H20N4O6S/c1-4-29(26,27)13-8-6-5-7-12(13)17(24)28-10-9-22-11-19-15-14(22)16(23)21(3)18(25)20(15)2/h5-8,11H,4,9-10H2,1-3H3
InChIKeyRUFMEVWGOIKSKV-UHFFFAOYSA-N
XLogP0.08
TPSA122.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(2-hydroxyethylamino)benzoate
CID 55356120
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 8025692
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-hydroxy-3-methoxybenzoate
CID 55356166
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(5-phenyl-1,3-oxazol-2-yl)benzoate
CID 35486402
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 32961402
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(2,6-dichlorophenyl)acetate
CID 4879045
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (3S)-3-hydroxyhexanoate
CID 95631875
1,3-dimethyl-7-[2-(4-propoxyphenoxy)ethyl]purine-2,6-dione
CID 17435767
1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione
CID 47045324
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl pyridine-2-carboxylate
CID 23455310
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)acetate
CID 3041624

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-ethylsulfonylbenzoate?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-ethylsulfonylbenzoate (CID 55385540) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-ethylsulfonylbenzoate.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-ethylsulfonylbenzoate?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-ethylsulfonylbenzoate is CCS(=O)(=O)c1ccccc1C(=O)OCCn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-ethylsulfonylbenzoate?
The InChIKey is RUFMEVWGOIKSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O6S/c1-4-29(26,27)13-8-6-5-7-12(13)17(24)28-10-9-22-11-19-15-14(22)16(23)21(3)18(25)20(15)2/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-ethylsulfonylbenzoate?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-ethylsulfonylbenzoate has a molecular weight of 420.45 g/mol, XLogP of 0.08, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-ethylsulfonylbenzoate is sourced from PubChem (CID 55385540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).