8-(3-chloro-2-oxopropyl)sulfanyl-1,3-dimethylpurin-3-ium-2,6-dione

C10H10ClN4O3S+ — CID 78199919

IUPAC8-(3-chloro-2-oxopropyl)sulfanyl-1,3-dimethylpurin-3-ium-2,6-dione
SMILESCN1C(=O)C2=NC(SCC(=O)CCl)=NC2=[N+](C)C1=O
InChIInChI=1S/C10H10ClN4O3S/c1-14-7-6(8(17)15(2)10(14)18)12-9(13-7)19-4-5(16)3-11/h3-4H2,1-2H3/q+1
InChIKeyHFJPUKPMVOEPIE-UHFFFAOYSA-N
MW301.74 g/mol
LogP-0.03
Rot. Bonds3

About 8-(3-chloro-2-oxopropyl)sulfanyl-1,3-dimethylpurin-3-ium-2,6-dione

8-(3-chloro-2-oxopropyl)sulfanyl-1,3-dimethylpurin-3-ium-2,6-dione (PubChem CID 78199919) has the molecular formula C10H10ClN4O3S+ and a molecular weight of 301.74 g/mol. Its IUPAC name is 8-(3-chloro-2-oxopropyl)sulfanyl-1,3-dimethylpurin-3-ium-2,6-dione.

Molecular Properties

Compound Name8-(3-chloro-2-oxopropyl)sulfanyl-1,3-dimethylpurin-3-ium-2,6-dione
PubChem CID78199919
Molecular FormulaC10H10ClN4O3S+
Molecular Weight301.74 g/mol
Exact Mass301.02
IUPAC Name8-(3-chloro-2-oxopropyl)sulfanyl-1,3-dimethylpurin-3-ium-2,6-dione
SMILESCN1C(=O)C2=NC(SCC(=O)CCl)=NC2=[N+](C)C1=O
InChIInChI=1S/C10H10ClN4O3S/c1-14-7-6(8(17)15(2)10(14)18)12-9(13-7)19-4-5(16)3-11/h3-4H2,1-2H3/q+1
InChIKeyHFJPUKPMVOEPIE-UHFFFAOYSA-N
XLogP-0.03
TPSA82.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.74
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-2-oxopropyl)sulfanyl-1,3-dimethylpurin-3-ium-2,6-dione?
The IUPAC name of 8-(3-chloro-2-oxopropyl)sulfanyl-1,3-dimethylpurin-3-ium-2,6-dione (CID 78199919) is 8-(3-chloro-2-oxopropyl)sulfanyl-1,3-dimethylpurin-3-ium-2,6-dione.
What is the SMILES notation for 8-(3-chloro-2-oxopropyl)sulfanyl-1,3-dimethylpurin-3-ium-2,6-dione?
The canonical SMILES for 8-(3-chloro-2-oxopropyl)sulfanyl-1,3-dimethylpurin-3-ium-2,6-dione is CN1C(=O)C2=NC(SCC(=O)CCl)=NC2=[N+](C)C1=O.
What is the InChIKey of 8-(3-chloro-2-oxopropyl)sulfanyl-1,3-dimethylpurin-3-ium-2,6-dione?
The InChIKey is HFJPUKPMVOEPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN4O3S/c1-14-7-6(8(17)15(2)10(14)18)12-9(13-7)19-4-5(16)3-11/h3-4H2,1-2H3/q+1.
What are the key properties of 8-(3-chloro-2-oxopropyl)sulfanyl-1,3-dimethylpurin-3-ium-2,6-dione?
8-(3-chloro-2-oxopropyl)sulfanyl-1,3-dimethylpurin-3-ium-2,6-dione has a molecular weight of 301.74 g/mol, XLogP of -0.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-2-oxopropyl)sulfanyl-1,3-dimethylpurin-3-ium-2,6-dione is sourced from PubChem (CID 78199919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).