2-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetate

C16H15ClN4O4S — CID 4541563

IUPAC2-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetate
SMILESCn1c(=O)c2c([nH]c(SCC(=O)[O-])[n+]2Cc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C16H15ClN4O4S/c1-19-13-12(14(24)20(2)16(19)25)21(15(18-13)26-8-11(22)23)7-9-5-3-4-6-10(9)17/h3-6H,7-8H2,1-2H3,(H,22,23)
InChIKeyHPVKTSPJZNXBMT-UHFFFAOYSA-N
MW394.84 g/mol
LogP-0.60
Rot. Bonds5

About 2-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetate

2-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetate (PubChem CID 4541563) has the molecular formula C16H15ClN4O4S and a molecular weight of 394.84 g/mol. Its IUPAC name is 2-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetate.

Molecular Properties

Compound Name2-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetate
PubChem CID4541563
Molecular FormulaC16H15ClN4O4S
Molecular Weight394.84 g/mol
Exact Mass394.05
IUPAC Name2-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetate
SMILESCn1c(=O)c2c([nH]c(SCC(=O)[O-])[n+]2Cc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C16H15ClN4O4S/c1-19-13-12(14(24)20(2)16(19)25)21(15(18-13)26-8-11(22)23)7-9-5-3-4-6-10(9)17/h3-6H,7-8H2,1-2H3,(H,22,23)
InChIKeyHPVKTSPJZNXBMT-UHFFFAOYSA-N
XLogP-0.60
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetate?
The IUPAC name of 2-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetate (CID 4541563) is 2-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetate.
What is the SMILES notation for 2-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetate?
The canonical SMILES for 2-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetate is Cn1c(=O)c2c([nH]c(SCC(=O)[O-])[n+]2Cc2ccccc2Cl)n(C)c1=O.
What is the InChIKey of 2-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetate?
The InChIKey is HPVKTSPJZNXBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O4S/c1-19-13-12(14(24)20(2)16(19)25)21(15(18-13)26-8-11(22)23)7-9-5-3-4-6-10(9)17/h3-6H,7-8H2,1-2H3,(H,22,23).
What are the key properties of 2-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetate?
2-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetate has a molecular weight of 394.84 g/mol, XLogP of -0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetate is sourced from PubChem (CID 4541563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).