ethyl (2R)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate

C13H17N5O5S — CID 40594249

IUPACethyl (2R)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
SMILESCCOC(=O)[C@@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(N)=O
InChIInChI=1S/C13H17N5O5S/c1-4-23-11(21)6(2)24-13-15-9-8(18(13)5-7(14)19)10(20)16-12(22)17(9)3/h6H,4-5H2,1-3H3,(H2,14,19)(H,16,20,22)/t6-/m1/s1
InChIKeyZWNZLQXCAPIYFE-ZCFIWIBFSA-N
MW355.38 g/mol
LogP-1.05
Rot. Bonds6

About ethyl (2R)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate

ethyl (2R)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate (PubChem CID 40594249) has the molecular formula C13H17N5O5S and a molecular weight of 355.38 g/mol. Its IUPAC name is ethyl (2R)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
PubChem CID40594249
Molecular FormulaC13H17N5O5S
Molecular Weight355.38 g/mol
Exact Mass355.10
IUPAC Nameethyl (2R)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
SMILESCCOC(=O)[C@@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(N)=O
InChIInChI=1S/C13H17N5O5S/c1-4-23-11(21)6(2)24-13-15-9-8(18(13)5-7(14)19)10(20)16-12(22)17(9)3/h6H,4-5H2,1-3H3,(H2,14,19)(H,16,20,22)/t6-/m1/s1
InChIKeyZWNZLQXCAPIYFE-ZCFIWIBFSA-N
XLogP-1.05
TPSA142.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl (2R)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate with MolForge

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Related Compounds

ethyl (2S)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 40594254
ethyl 2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
CID 3125687
methyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 3481736
ethyl (2R)-2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylbutanoate
CID 1004882
methyl (2R)-2-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 987849
2-[8-[(2S)-2,3-dihydroxypropyl]sulfanyl-3-methyl-2,6-dioxopurin-7-yl]acetamide
CID 7007061
methyl (2R)-2-[3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 985886
7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
CID 677004
ethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate
CID 741843
3-methyl-7-(3-methylbutyl)-8-[(2S)-3-oxobutan-2-yl]sulfanylpurine-2,6-dione
CID 700098
ethyl 2-(3-methyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylbutanoate
CID 3111705
ethyl (2R)-2-(3-methyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylbutanoate
CID 1108929

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate (CID 40594249) is ethyl (2R)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate is CCOC(=O)[C@@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(N)=O.
What is the InChIKey of ethyl (2R)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate?
The InChIKey is ZWNZLQXCAPIYFE-ZCFIWIBFSA-N. The full InChI is InChI=1S/C13H17N5O5S/c1-4-23-11(21)6(2)24-13-15-9-8(18(13)5-7(14)19)10(20)16-12(22)17(9)3/h6H,4-5H2,1-3H3,(H2,14,19)(H,16,20,22)/t6-/m1/s1.
What are the key properties of ethyl (2R)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate?
ethyl (2R)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate has a molecular weight of 355.38 g/mol, XLogP of -1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate is sourced from PubChem (CID 40594249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).