ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate

C16H24N4O4S — CID 3120051

IUPACethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
SMILESCCCCCCn1c(SCC(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H24N4O4S/c1-4-6-7-8-9-20-12-13(19(3)15(23)18-14(12)22)17-16(20)25-10-11(21)24-5-2/h4-10H2,1-3H3,(H,18,22,23)
InChIKeyRSKLVBWZDNBPCU-UHFFFAOYSA-N
MW368.46 g/mol
LogP1.66
Rot. Bonds9

About ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate

ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate (PubChem CID 3120051) has the molecular formula C16H24N4O4S and a molecular weight of 368.46 g/mol. Its IUPAC name is ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
PubChem CID3120051
Molecular FormulaC16H24N4O4S
Molecular Weight368.46 g/mol
Exact Mass368.15
IUPAC Nameethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
SMILESCCCCCCn1c(SCC(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H24N4O4S/c1-4-6-7-8-9-20-12-13(19(3)15(23)18-14(12)22)17-16(20)25-10-11(21)24-5-2/h4-10H2,1-3H3,(H,18,22,23)
InChIKeyRSKLVBWZDNBPCU-UHFFFAOYSA-N
XLogP1.66
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.66
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-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate
CID 3097617
ethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate
CID 741843
2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 2857487
ethyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
CID 3123499
7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione
CID 3120013
7-decyl-3-methyl-8-octylsulfanylpurine-2,6-dione
CID 3120014
3-methyl-7-octyl-8-propylsulfanylpurine-2,6-dione
CID 3101162
8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione
CID 3117186
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
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 3119981

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate (CID 3120051) is ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate is CCCCCCn1c(SCC(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate?
The InChIKey is RSKLVBWZDNBPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4S/c1-4-6-7-8-9-20-12-13(19(3)15(23)18-14(12)22)17-16(20)25-10-11(21)24-5-2/h4-10H2,1-3H3,(H,18,22,23).
What are the key properties of ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate?
ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate has a molecular weight of 368.46 g/mol, XLogP of 1.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate is sourced from PubChem (CID 3120051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).