benzyl 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate

C18H20N4O4S — CID 651627

IUPACbenzyl 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
SMILESCCn1c(SCC(=O)OCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H20N4O4S/c1-4-22-14-15(20(2)18(25)21(3)16(14)24)19-17(22)27-11-13(23)26-10-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3
InChIKeyODUOPFLDAXVKGN-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.29
Rot. Bonds6

About benzyl 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate

benzyl 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate (PubChem CID 651627) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is benzyl 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
PubChem CID651627
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Namebenzyl 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
SMILESCCn1c(SCC(=O)OCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H20N4O4S/c1-4-22-14-15(20(2)18(25)21(3)16(14)24)19-17(22)27-11-13(23)26-10-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3
InChIKeyODUOPFLDAXVKGN-UHFFFAOYSA-N
XLogP1.29
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

benzyl 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 983101
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 978604
methyl 2-[1,3-dimethyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylacetate
CID 653315
benzyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 979446
methyl 2-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 1269499
ethyl 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3178512
7-ethyl-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 3178461
N-[(E)-benzylideneamino]-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 164885647
8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 3672300
7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 979250
N'-acetyl-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetohydrazide
CID 3178475
ethyl 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate
CID 788442

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate?
The IUPAC name of benzyl 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate (CID 651627) is benzyl 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate.
What is the SMILES notation for benzyl 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate?
The canonical SMILES for benzyl 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate is CCn1c(SCC(=O)OCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of benzyl 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate?
The InChIKey is ODUOPFLDAXVKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-4-22-14-15(20(2)18(25)21(3)16(14)24)19-17(22)27-11-13(23)26-10-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3.
What are the key properties of benzyl 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate?
benzyl 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate has a molecular weight of 388.45 g/mol, XLogP of 1.29, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate is sourced from PubChem (CID 651627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).