methyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate

C15H23N4O4S+ — CID 78202709

IUPACmethyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate
SMILESCOC(=O)CSC1=[N+](CCC(C)C)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C15H23N4O4S/c1-9(2)6-7-19-11-12(16-14(19)24-8-10(20)23-5)17(3)15(22)18(4)13(11)21/h9,11H,6-8H2,1-5H3/q+1
InChIKeyVYAQNOVYZMRTKZ-UHFFFAOYSA-N
MW355.44 g/mol
LogP0.61
Rot. Bonds5

About methyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate

methyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate (PubChem CID 78202709) has the molecular formula C15H23N4O4S+ and a molecular weight of 355.44 g/mol. Its IUPAC name is methyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate
PubChem CID78202709
Molecular FormulaC15H23N4O4S+
Molecular Weight355.44 g/mol
Exact Mass355.14
IUPAC Namemethyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate
SMILESCOC(=O)CSC1=[N+](CCC(C)C)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C15H23N4O4S/c1-9(2)6-7-19-11-12(16-14(19)24-8-10(20)23-5)17(3)15(22)18(4)13(11)21/h9,11H,6-8H2,1-5H3/q+1
InChIKeyVYAQNOVYZMRTKZ-UHFFFAOYSA-N
XLogP0.61
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate (CID 78202709) is methyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate is COC(=O)CSC1=[N+](CCC(C)C)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of methyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate?
The InChIKey is VYAQNOVYZMRTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N4O4S/c1-9(2)6-7-19-11-12(16-14(19)24-8-10(20)23-5)17(3)15(22)18(4)13(11)21/h9,11H,6-8H2,1-5H3/q+1.
What are the key properties of methyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate?
methyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate has a molecular weight of 355.44 g/mol, XLogP of 0.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate is sourced from PubChem (CID 78202709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).