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

C15H22N4O4S — CID 3097617

IUPACethyl 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate
SMILESCCCCCn1c(SCC(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C15H22N4O4S/c1-4-6-7-8-19-11-12(18(3)14(22)17-13(11)21)16-15(19)24-9-10(20)23-5-2/h4-9H2,1-3H3,(H,17,21,22)
InChIKeyYVRWLWZMARWRLR-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.27
Rot. Bonds8

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

ethyl 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate (PubChem CID 3097617) 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-pentylpurin-8-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate
PubChem CID3097617
Molecular FormulaC15H22N4O4S
Molecular Weight354.43 g/mol
Exact Mass354.14
IUPAC Nameethyl 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate
SMILESCCCCCn1c(SCC(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C15H22N4O4S/c1-4-6-7-8-19-11-12(18(3)14(22)17-13(11)21)16-15(19)24-9-10(20)23-5-2/h4-9H2,1-3H3,(H,17,21,22)
InChIKeyYVRWLWZMARWRLR-UHFFFAOYSA-N
XLogP1.27
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3120051
ethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate
CID 741843
ethyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
CID 3123499
2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 2857487
ethyl 2-[2-(3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]oxyacetate
CID 3456819
2-(7-butyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid
CID 4314624
ethyl 3-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylpropanoate
CID 630967
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 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate (CID 3097617) is ethyl 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate is CCCCCn1c(SCC(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of ethyl 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate?
The InChIKey is YVRWLWZMARWRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4S/c1-4-6-7-8-19-11-12(18(3)14(22)17-13(11)21)16-15(19)24-9-10(20)23-5-2/h4-9H2,1-3H3,(H,17,21,22).
What are the key properties of ethyl 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate?
ethyl 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate has a molecular weight of 354.43 g/mol, XLogP of 1.27, 8 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-pentylpurin-8-yl)sulfanylacetate is sourced from PubChem (CID 3097617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).