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

C11H15N4O4S+ — CID 78208191

IUPAC2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetic acid
SMILESCC[N+]1=C(SCC(=O)O)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C11H14N4O4S/c1-4-15-7-8(12-10(15)20-5-6(16)17)13(2)11(19)14(3)9(7)18/h7H,4-5H2,1-3H3/p+1
InChIKeyUUYMHPLSARRZTG-UHFFFAOYSA-O
MW299.33 g/mol
LogP-0.50
Rot. Bonds3

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

2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetic acid (PubChem CID 78208191) has the molecular formula C11H15N4O4S+ and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetic acid
PubChem CID78208191
Molecular FormulaC11H15N4O4S+
Molecular Weight299.33 g/mol
Exact Mass299.08
IUPAC Name2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetic acid
SMILESCC[N+]1=C(SCC(=O)O)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C11H14N4O4S/c1-4-15-7-8(12-10(15)20-5-6(16)17)13(2)11(19)14(3)9(7)18/h7H,4-5H2,1-3H3/p+1
InChIKeyUUYMHPLSARRZTG-UHFFFAOYSA-O
XLogP-0.50
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetic acid (CID 78208191) is 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetic acid is CC[N+]1=C(SCC(=O)O)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetic acid?
The InChIKey is UUYMHPLSARRZTG-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H14N4O4S/c1-4-15-7-8(12-10(15)20-5-6(16)17)13(2)11(19)14(3)9(7)18/h7H,4-5H2,1-3H3/p+1.
What are the key properties of 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetic acid?
2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetic acid has a molecular weight of 299.33 g/mol, XLogP of -0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetic acid is sourced from PubChem (CID 78208191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).