ethyl 3-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylpropanoate

C14H20N4O4S — CID 630967

IUPACethyl 3-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylpropanoate
SMILESCCCn1c(SCCC(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H20N4O4S/c1-4-7-18-10-11(17(3)13(21)16-12(10)20)15-14(18)23-8-6-9(19)22-5-2/h4-8H2,1-3H3,(H,16,20,21)
InChIKeyHAYITYVJAHSLDT-UHFFFAOYSA-N
MW340.41 g/mol
LogP0.88
Rot. Bonds7

About ethyl 3-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylpropanoate

ethyl 3-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylpropanoate (PubChem CID 630967) has the molecular formula C14H20N4O4S and a molecular weight of 340.41 g/mol. Its IUPAC name is ethyl 3-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylpropanoate
PubChem CID630967
Molecular FormulaC14H20N4O4S
Molecular Weight340.41 g/mol
Exact Mass340.12
IUPAC Nameethyl 3-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylpropanoate
SMILESCCCn1c(SCCC(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H20N4O4S/c1-4-7-18-10-11(17(3)13(21)16-12(10)20)15-14(18)23-8-6-9(19)22-5-2/h4-8H2,1-3H3,(H,16,20,21)
InChIKeyHAYITYVJAHSLDT-UHFFFAOYSA-N
XLogP0.88
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate
CID 741843
ethyl 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate
CID 3097617
ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3120051
8-(2-bromoethylsulfanyl)-3-methyl-7-propylpurine-2,6-dione
CID 4296096
ethyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
CID 3123499
8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione
CID 5121525
ethyl (2R)-2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylbutanoate
CID 1004882
3-methyl-7-octyl-8-propylsulfanylpurine-2,6-dione
CID 3101162
7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione
CID 3120013
7-decyl-3-methyl-8-octylsulfanylpurine-2,6-dione
CID 3120014
8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione
CID 3117186
8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentylpurine-2,6-dione
CID 3151060

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylpropanoate?
The IUPAC name of ethyl 3-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylpropanoate (CID 630967) is ethyl 3-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylpropanoate.
What is the SMILES notation for ethyl 3-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylpropanoate?
The canonical SMILES for ethyl 3-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylpropanoate is CCCn1c(SCCC(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of ethyl 3-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylpropanoate?
The InChIKey is HAYITYVJAHSLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4S/c1-4-7-18-10-11(17(3)13(21)16-12(10)20)15-14(18)23-8-6-9(19)22-5-2/h4-8H2,1-3H3,(H,16,20,21).
What are the key properties of ethyl 3-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylpropanoate?
ethyl 3-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylpropanoate has a molecular weight of 340.41 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylpropanoate is sourced from PubChem (CID 630967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).