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

C18H20N4O5S — CID 3123502

IUPACbenzyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
SMILESCOCCn1c(SCC(=O)OCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H20N4O5S/c1-21-15-14(16(24)20-17(21)25)22(8-9-26-2)18(19-15)28-11-13(23)27-10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,20,24,25)
InChIKeyIKOKZITWPGSQRG-UHFFFAOYSA-N
MW404.45 g/mol
LogP0.91
Rot. Bonds8

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

benzyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate (PubChem CID 3123502) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is benzyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
PubChem CID3123502
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Namebenzyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
SMILESCOCCn1c(SCC(=O)OCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H20N4O5S/c1-21-15-14(16(24)20-17(21)25)22(8-9-26-2)18(19-15)28-11-13(23)27-10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,20,24,25)
InChIKeyIKOKZITWPGSQRG-UHFFFAOYSA-N
XLogP0.91
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate?
The IUPAC name of benzyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate (CID 3123502) is benzyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate.
What is the SMILES notation for benzyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate?
The canonical SMILES for benzyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate is COCCn1c(SCC(=O)OCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of benzyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate?
The InChIKey is IKOKZITWPGSQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-21-15-14(16(24)20-17(21)25)22(8-9-26-2)18(19-15)28-11-13(23)27-10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,20,24,25).
What are the key properties of benzyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate?
benzyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate has a molecular weight of 404.45 g/mol, XLogP of 0.91, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate is sourced from PubChem (CID 3123502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).