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

C13H18N4O4S — CID 741843

IUPACethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate
SMILESCCCn1c(SCC(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H18N4O4S/c1-4-6-17-9-10(16(3)12(20)15-11(9)19)14-13(17)22-7-8(18)21-5-2/h4-7H2,1-3H3,(H,15,19,20)
InChIKeyXOSMFAIVHKAWGI-UHFFFAOYSA-N
MW326.38 g/mol
LogP0.49
Rot. Bonds6

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

ethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate (PubChem CID 741843) has the molecular formula C13H18N4O4S and a molecular weight of 326.38 g/mol. Its IUPAC name is ethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate
PubChem CID741843
Molecular FormulaC13H18N4O4S
Molecular Weight326.38 g/mol
Exact Mass326.10
IUPAC Nameethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate
SMILESCCCn1c(SCC(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H18N4O4S/c1-4-6-17-9-10(16(3)12(20)15-11(9)19)14-13(17)22-7-8(18)21-5-2/h4-7H2,1-3H3,(H,15,19,20)
InChIKeyXOSMFAIVHKAWGI-UHFFFAOYSA-N
XLogP0.49
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
ethyl 3-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylpropanoate
CID 630967
ethyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
CID 3123499
ethyl 2-[2-(3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]oxyacetate
CID 3456819
ethyl (2R)-2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylbutanoate
CID 1004882
methyl 2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 27370828
8-(2-bromoethylsulfanyl)-3-methyl-7-propylpurine-2,6-dione
CID 4296096
2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 2857487
2-(7-butyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid
CID 4314624
2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 155515388
8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione
CID 5121525

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate (CID 741843) is ethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate is CCCn1c(SCC(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of ethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate?
The InChIKey is XOSMFAIVHKAWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4S/c1-4-6-17-9-10(16(3)12(20)15-11(9)19)14-13(17)22-7-8(18)21-5-2/h4-7H2,1-3H3,(H,15,19,20).
What are the key properties of ethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate?
ethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate has a molecular weight of 326.38 g/mol, XLogP of 0.49, 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-propylpurin-8-yl)sulfanylacetate is sourced from PubChem (CID 741843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).