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

C12H17N4O4S+ — CID 78204487

IUPACmethyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate
SMILESCC[N+]1=C(SCC(=O)OC)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C12H17N4O4S/c1-5-16-8-9(13-11(16)21-6-7(17)20-4)14(2)12(19)15(3)10(8)18/h8H,5-6H2,1-4H3/q+1
InChIKeyLSTMUPGMYRTKMV-UHFFFAOYSA-N
MW313.36 g/mol
LogP-0.41
Rot. Bonds3

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

methyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate (PubChem CID 78204487) has the molecular formula C12H17N4O4S+ and a molecular weight of 313.36 g/mol. Its IUPAC name is methyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate
PubChem CID78204487
Molecular FormulaC12H17N4O4S+
Molecular Weight313.36 g/mol
Exact Mass313.10
IUPAC Namemethyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate
SMILESCC[N+]1=C(SCC(=O)OC)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C12H17N4O4S/c1-5-16-8-9(13-11(16)21-6-7(17)20-4)14(2)12(19)15(3)10(8)18/h8H,5-6H2,1-4H3/q+1
InChIKeyLSTMUPGMYRTKMV-UHFFFAOYSA-N
XLogP-0.41
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 5-0.41
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-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate (CID 78204487) is methyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate is CC[N+]1=C(SCC(=O)OC)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of methyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate?
The InChIKey is LSTMUPGMYRTKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N4O4S/c1-5-16-8-9(13-11(16)21-6-7(17)20-4)14(2)12(19)15(3)10(8)18/h8H,5-6H2,1-4H3/q+1.
What are the key properties of methyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate?
methyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate has a molecular weight of 313.36 g/mol, XLogP of -0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate is sourced from PubChem (CID 78204487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).