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

C14H19N5O5S — CID 3125687

IUPACethyl 2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
SMILESCCOC(=O)C(CC)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(N)=O
InChIInChI=1S/C14H19N5O5S/c1-4-7(12(22)24-5-2)25-14-16-10-9(19(14)6-8(15)20)11(21)17-13(23)18(10)3/h7H,4-6H2,1-3H3,(H2,15,20)(H,17,21,23)
InChIKeyBKHVFUYRLOVIMO-UHFFFAOYSA-N
MW369.40 g/mol
LogP-0.66
Rot. Bonds7

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

ethyl 2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate (PubChem CID 3125687) has the molecular formula C14H19N5O5S and a molecular weight of 369.40 g/mol. Its IUPAC name is ethyl 2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
PubChem CID3125687
Molecular FormulaC14H19N5O5S
Molecular Weight369.40 g/mol
Exact Mass369.11
IUPAC Nameethyl 2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
SMILESCCOC(=O)C(CC)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(N)=O
InChIInChI=1S/C14H19N5O5S/c1-4-7(12(22)24-5-2)25-14-16-10-9(19(14)6-8(15)20)11(21)17-13(23)18(10)3/h7H,4-6H2,1-3H3,(H2,15,20)(H,17,21,23)
InChIKeyBKHVFUYRLOVIMO-UHFFFAOYSA-N
XLogP-0.66
TPSA142.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl (2R)-2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylbutanoate
CID 1004882
ethyl (2S)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 40594254
ethyl (2R)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 40594249
ethyl (2R)-2-(3-methyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylbutanoate
CID 1108929
ethyl 2-(3-methyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylbutanoate
CID 3111705
ethyl (2R)-2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
CID 985639
2-[8-[(2S)-2,3-dihydroxypropyl]sulfanyl-3-methyl-2,6-dioxopurin-7-yl]acetamide
CID 7007061
methyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 3481736
ethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate
CID 741843
ethyl 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate
CID 3097617
7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
CID 677004
8-butan-2-ylsulfanyl-7-heptyl-3-methylpurine-2,6-dione
CID 3119980

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate?
The IUPAC name of ethyl 2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate (CID 3125687) is ethyl 2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate.
What is the SMILES notation for ethyl 2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate?
The canonical SMILES for ethyl 2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate is CCOC(=O)C(CC)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(N)=O.
What is the InChIKey of ethyl 2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate?
The InChIKey is BKHVFUYRLOVIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O5S/c1-4-7(12(22)24-5-2)25-14-16-10-9(19(14)6-8(15)20)11(21)17-13(23)18(10)3/h7H,4-6H2,1-3H3,(H2,15,20)(H,17,21,23).
What are the key properties of ethyl 2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate?
ethyl 2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate has a molecular weight of 369.40 g/mol, XLogP of -0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate is sourced from PubChem (CID 3125687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).