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

C15H21N4O4S+ — CID 78212384

IUPACethyl 2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate
SMILESC=C(C)C[N+]1=C(SCC(=O)OCC)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C15H21N4O4S/c1-6-23-10(20)8-24-14-16-12-11(19(14)7-9(2)3)13(21)18(5)15(22)17(12)4/h11H,2,6-8H2,1,3-5H3/q+1
InChIKeyVFTXOLXMMWSFCX-UHFFFAOYSA-N
MW353.42 g/mol
LogP0.53
Rot. Bonds5

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

ethyl 2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate (PubChem CID 78212384) has the molecular formula C15H21N4O4S+ and a molecular weight of 353.42 g/mol. Its IUPAC name is ethyl 2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate
PubChem CID78212384
Molecular FormulaC15H21N4O4S+
Molecular Weight353.42 g/mol
Exact Mass353.13
IUPAC Nameethyl 2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate
SMILESC=C(C)C[N+]1=C(SCC(=O)OCC)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C15H21N4O4S/c1-6-23-10(20)8-24-14-16-12-11(19(14)7-9(2)3)13(21)18(5)15(22)17(12)4/h11H,2,6-8H2,1,3-5H3/q+1
InChIKeyVFTXOLXMMWSFCX-UHFFFAOYSA-N
XLogP0.53
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate (CID 78212384) is ethyl 2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate is C=C(C)C[N+]1=C(SCC(=O)OCC)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of ethyl 2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate?
The InChIKey is VFTXOLXMMWSFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N4O4S/c1-6-23-10(20)8-24-14-16-12-11(19(14)7-9(2)3)13(21)18(5)15(22)17(12)4/h11H,2,6-8H2,1,3-5H3/q+1.
What are the key properties of ethyl 2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate?
ethyl 2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate has a molecular weight of 353.42 g/mol, XLogP of 0.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate is sourced from PubChem (CID 78212384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).