ethyl (2R)-2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylbutanoate

C15H22N4O4S — CID 1004882

IUPACethyl (2R)-2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylbutanoate
SMILESCCCn1c(S[C@H](CC)C(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C15H22N4O4S/c1-5-8-19-10-11(18(4)14(22)17-12(10)20)16-15(19)24-9(6-2)13(21)23-7-3/h9H,5-8H2,1-4H3,(H,17,20,22)/t9-/m1/s1
InChIKeyFSTFZEJKDZPPHG-SECBINFHSA-N
MW354.43 g/mol
LogP1.27
Rot. Bonds7

About ethyl (2R)-2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylbutanoate

ethyl (2R)-2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylbutanoate (PubChem CID 1004882) has the molecular formula C15H22N4O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is ethyl (2R)-2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylbutanoate
PubChem CID1004882
Molecular FormulaC15H22N4O4S
Molecular Weight354.43 g/mol
Exact Mass354.14
IUPAC Nameethyl (2R)-2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylbutanoate
SMILESCCCn1c(S[C@H](CC)C(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C15H22N4O4S/c1-5-8-19-10-11(18(4)14(22)17-12(10)20)16-15(19)24-9(6-2)13(21)23-7-3/h9H,5-8H2,1-4H3,(H,17,20,22)/t9-/m1/s1
InChIKeyFSTFZEJKDZPPHG-SECBINFHSA-N
XLogP1.27
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (2R)-2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylbutanoate with MolForge

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Related Compounds

ethyl 2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
CID 3125687
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 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate
CID 741843
ethyl (2R)-2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
CID 985639
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 3-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylpropanoate
CID 630967
8-[(2R)-but-3-en-2-yl]sulfanyl-3-methyl-7-propylpurine-2,6-dione
CID 677420
ethyl 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate
CID 3097617
8-butan-2-ylsulfanyl-7-heptyl-3-methylpurine-2,6-dione
CID 3119980
8-[(2R)-butan-2-yl]sulfanyl-7-hexyl-3-methylpurine-2,6-dione
CID 7000354

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylbutanoate?
The IUPAC name of ethyl (2R)-2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylbutanoate (CID 1004882) is ethyl (2R)-2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylbutanoate.
What is the SMILES notation for ethyl (2R)-2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylbutanoate?
The canonical SMILES for ethyl (2R)-2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylbutanoate is CCCn1c(S[C@H](CC)C(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of ethyl (2R)-2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylbutanoate?
The InChIKey is FSTFZEJKDZPPHG-SECBINFHSA-N. The full InChI is InChI=1S/C15H22N4O4S/c1-5-8-19-10-11(18(4)14(22)17-12(10)20)16-15(19)24-9(6-2)13(21)23-7-3/h9H,5-8H2,1-4H3,(H,17,20,22)/t9-/m1/s1.
What are the key properties of ethyl (2R)-2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylbutanoate?
ethyl (2R)-2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylbutanoate has a molecular weight of 354.43 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylbutanoate is sourced from PubChem (CID 1004882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).