ethyl 2-(3-methyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylbutanoate

C15H22N4O4S — CID 3111705

IUPACethyl 2-(3-methyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylbutanoate
SMILESCCOC(=O)C(CC)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C(C)C
InChIInChI=1S/C15H22N4O4S/c1-6-9(13(21)23-7-2)24-15-16-11-10(19(15)8(3)4)12(20)17-14(22)18(11)5/h8-9H,6-7H2,1-5H3,(H,17,20,22)
InChIKeyRAZAGUMHUUJWII-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.44
Rot. Bonds6

About ethyl 2-(3-methyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylbutanoate

ethyl 2-(3-methyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylbutanoate (PubChem CID 3111705) has the molecular formula C15H22N4O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is ethyl 2-(3-methyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-(3-methyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylbutanoate
PubChem CID3111705
Molecular FormulaC15H22N4O4S
Molecular Weight354.43 g/mol
Exact Mass354.14
IUPAC Nameethyl 2-(3-methyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylbutanoate
SMILESCCOC(=O)C(CC)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C(C)C
InChIInChI=1S/C15H22N4O4S/c1-6-9(13(21)23-7-2)24-15-16-11-10(19(15)8(3)4)12(20)17-14(22)18(11)5/h8-9H,6-7H2,1-5H3,(H,17,20,22)
InChIKeyRAZAGUMHUUJWII-UHFFFAOYSA-N
XLogP1.44
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-(3-methyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylbutanoate with MolForge

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Related Compounds

ethyl (2R)-2-(3-methyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylbutanoate
CID 1108929
ethyl (2R)-2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylbutanoate
CID 1004882
ethyl 2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
CID 3125687
ethyl (2R)-2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
CID 985639
ethyl (2S)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 40594254
ethyl (2R)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 40594249
ethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate
CID 741843
ethyl 2-[2-(3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]oxyacetate
CID 3456819
ethyl 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate
CID 3097617
8-butan-2-ylsulfanyl-7-heptyl-3-methylpurine-2,6-dione
CID 3119980
8-[(2S)-butan-2-yl]sulfanyl-7-hexyl-3-methylpurine-2,6-dione
CID 7000353
8-[(2R)-butan-2-yl]sulfanyl-7-hexyl-3-methylpurine-2,6-dione
CID 7000354

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylbutanoate?
The IUPAC name of ethyl 2-(3-methyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylbutanoate (CID 3111705) is ethyl 2-(3-methyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylbutanoate.
What is the SMILES notation for ethyl 2-(3-methyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylbutanoate?
The canonical SMILES for ethyl 2-(3-methyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylbutanoate is CCOC(=O)C(CC)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C(C)C.
What is the InChIKey of ethyl 2-(3-methyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylbutanoate?
The InChIKey is RAZAGUMHUUJWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4S/c1-6-9(13(21)23-7-2)24-15-16-11-10(19(15)8(3)4)12(20)17-14(22)18(11)5/h8-9H,6-7H2,1-5H3,(H,17,20,22).
What are the key properties of ethyl 2-(3-methyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylbutanoate?
ethyl 2-(3-methyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylbutanoate has a molecular weight of 354.43 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylbutanoate is sourced from PubChem (CID 3111705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).