methyl 3-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoate

C12H18N4O4S — CID 74526088

IUPACmethyl 3-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoate
SMILESCCN1C(SCCC(=O)OC)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C12H18N4O4S/c1-4-16-8-9(15(2)11(19)14-10(8)18)13-12(16)21-6-5-7(17)20-3/h8-9H,4-6H2,1-3H3,(H,14,18,19)
InChIKeyAJHLVBNPQINONS-UHFFFAOYSA-N
MW314.37 g/mol
LogP-0.15
Rot. Bonds4

About methyl 3-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoate

methyl 3-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoate (PubChem CID 74526088) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is methyl 3-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoate
PubChem CID74526088
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Namemethyl 3-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoate
SMILESCCN1C(SCCC(=O)OC)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C12H18N4O4S/c1-4-16-8-9(15(2)11(19)14-10(8)18)13-12(16)21-6-5-7(17)20-3/h8-9H,4-6H2,1-3H3,(H,14,18,19)
InChIKeyAJHLVBNPQINONS-UHFFFAOYSA-N
XLogP-0.15
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoate with MolForge

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Related Compounds

Ethyl 2-[(3-methyl-2,6-dioxo-1,7-dipentyl-4,5-dihydropurin-8-yl)sulfanyl]butanoate
CID 69264193
2-[(7-Ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetic acid
CID 73257439
8-(2-Hydroxyethylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 73282318
Methyl 2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
CID 73328928
3-Methyl-7-(2-methylpropyl)-8-(3-oxobutan-2-ylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 73329126
3-Methyl-7-(2-methylpropyl)-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 73453235
2-[[3-Methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetamide
CID 73453236
3-[(7-Hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoic acid
CID 74476847
propyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate
CID 74526081
Methyl 2-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate
CID 74526082
Methyl 2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetate
CID 74526089
N-methyl-2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetamide
CID 74526096

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoate?
The IUPAC name of methyl 3-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoate (CID 74526088) is methyl 3-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 3-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoate is CCN1C(SCCC(=O)OC)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of methyl 3-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoate?
The InChIKey is AJHLVBNPQINONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-4-16-8-9(15(2)11(19)14-10(8)18)13-12(16)21-6-5-7(17)20-3/h8-9H,4-6H2,1-3H3,(H,14,18,19).
What are the key properties of methyl 3-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoate?
methyl 3-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoate has a molecular weight of 314.37 g/mol, XLogP of -0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoate is sourced from PubChem (CID 74526088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).