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

C16H16ClN4O4S+ — CID 4541564

IUPAC2-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid
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)/p+1
InChIKeyHPVKTSPJZNXBMT-UHFFFAOYSA-O
MW395.85 g/mol
LogP0.73
Rot. Bonds5

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

2-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid (PubChem CID 4541564) has the molecular formula C16H16ClN4O4S+ and a molecular weight of 395.85 g/mol. Its IUPAC name is 2-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid
PubChem CID4541564
Molecular FormulaC16H16ClN4O4S+
Molecular Weight395.85 g/mol
Exact Mass395.06
IUPAC Name2-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid
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)/p+1
InChIKeyHPVKTSPJZNXBMT-UHFFFAOYSA-O
XLogP0.73
TPSA100.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetate
CID 4541563
2-[[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid
CID 5067466
N-[(2-chlorophenyl)methyl]-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 7424315
8-[(2-chlorophenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 1493329
2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
CID 980539
N-[(2-chlorophenyl)methyl]-2-(1,3-dimethyl-2,4-dioxo-6-propylpyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 18585405
8-anilino-1,3,7-trimethyl-9H-purin-7-ium-2,6-dione
CID 4079046
N-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 46517821
7-[(2-chlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 3309804
7-[(2-chlorophenyl)methyl]-8-(2-hydroxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione
CID 3775112
sodium;2-(2-chlorophenyl)acetic acid;hydride
CID 174699179
4-[[[2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenolate
CID 1385625

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]acetic acid?
The IUPAC name of 2-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid (CID 4541564) is 2-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid 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]acetic acid?
The InChIKey is HPVKTSPJZNXBMT-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 2-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid?
2-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid has a molecular weight of 395.85 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]acetic acid is sourced from PubChem (CID 4541564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).