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

C11H16N5O3S+ — CID 78202175

IUPAC2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetamide
SMILESCC[N+]1=C(SCC(N)=O)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C11H15N5O3S/c1-4-16-7-8(13-10(16)20-5-6(12)17)14(2)11(19)15(3)9(7)18/h7H,4-5H2,1-3H3,(H-,12,17)/p+1
InChIKeyOAWDRIBDTPMKIV-UHFFFAOYSA-O
MW298.35 g/mol
LogP-1.10
Rot. Bonds3

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

2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetamide (PubChem CID 78202175) has the molecular formula C11H16N5O3S+ and a molecular weight of 298.35 g/mol. Its IUPAC name is 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetamide
PubChem CID78202175
Molecular FormulaC11H16N5O3S+
Molecular Weight298.35 g/mol
Exact Mass298.10
IUPAC Name2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetamide
SMILESCC[N+]1=C(SCC(N)=O)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C11H15N5O3S/c1-4-16-7-8(13-10(16)20-5-6(12)17)14(2)11(19)15(3)9(7)18/h7H,4-5H2,1-3H3,(H-,12,17)/p+1
InChIKeyOAWDRIBDTPMKIV-UHFFFAOYSA-O
XLogP-1.10
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 5-1.10
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]acetamide?
The IUPAC name of 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetamide (CID 78202175) is 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetamide.
What is the SMILES notation for 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetamide?
The canonical SMILES for 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetamide is CC[N+]1=C(SCC(N)=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]acetamide?
The InChIKey is OAWDRIBDTPMKIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15N5O3S/c1-4-16-7-8(13-10(16)20-5-6(12)17)14(2)11(19)15(3)9(7)18/h7H,4-5H2,1-3H3,(H-,12,17)/p+1.
What are the key properties of 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetamide?
2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetamide has a molecular weight of 298.35 g/mol, XLogP of -1.10, 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]acetamide is sourced from PubChem (CID 78202175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).