benzyl 2-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate

C19H22N4O5S — CID 3152999

IUPACbenzyl 2-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
SMILESCCOCCn1c(SCC(=O)OCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H22N4O5S/c1-3-27-10-9-23-15-16(22(2)18(26)21-17(15)25)20-19(23)29-12-14(24)28-11-13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3,(H,21,25,26)
InChIKeyPEPPYVVQIKAQPP-UHFFFAOYSA-N
MW418.48 g/mol
LogP1.30
Rot. Bonds9

About benzyl 2-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate

benzyl 2-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate (PubChem CID 3152999) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is benzyl 2-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
PubChem CID3152999
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Namebenzyl 2-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
SMILESCCOCCn1c(SCC(=O)OCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H22N4O5S/c1-3-27-10-9-23-15-16(22(2)18(26)21-17(15)25)20-19(23)29-12-14(24)28-11-13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3,(H,21,25,26)
InChIKeyPEPPYVVQIKAQPP-UHFFFAOYSA-N
XLogP1.30
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate?
The IUPAC name of benzyl 2-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate (CID 3152999) is benzyl 2-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate.
What is the SMILES notation for benzyl 2-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate?
The canonical SMILES for benzyl 2-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate is CCOCCn1c(SCC(=O)OCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of benzyl 2-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate?
The InChIKey is PEPPYVVQIKAQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-3-27-10-9-23-15-16(22(2)18(26)21-17(15)25)20-19(23)29-12-14(24)28-11-13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3,(H,21,25,26).
What are the key properties of benzyl 2-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate?
benzyl 2-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate has a molecular weight of 418.48 g/mol, XLogP of 1.30, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate is sourced from PubChem (CID 3152999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).