2-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate

C15H12ClN4O4S- — CID 7008980

IUPAC2-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
SMILESCn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)[O-])n2Cc1cccc(Cl)c1
InChIInChI=1S/C15H13ClN4O4S/c1-19-12-11(13(23)18-14(19)24)20(15(17-12)25-7-10(21)22)6-8-3-2-4-9(16)5-8/h2-5H,6-7H2,1H3,(H,21,22)(H,18,23,24)/p-1
InChIKeyGPNGDQWALHECOS-UHFFFAOYSA-M
MW379.81 g/mol
LogP-0.03
Rot. Bonds5

About 2-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate

2-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate (PubChem CID 7008980) has the molecular formula C15H12ClN4O4S- and a molecular weight of 379.81 g/mol. Its IUPAC name is 2-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate.

Molecular Properties

Compound Name2-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
PubChem CID7008980
Molecular FormulaC15H12ClN4O4S-
Molecular Weight379.81 g/mol
Exact Mass379.03
IUPAC Name2-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
SMILESCn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)[O-])n2Cc1cccc(Cl)c1
InChIInChI=1S/C15H13ClN4O4S/c1-19-12-11(13(23)18-14(19)24)20(15(17-12)25-7-10(21)22)6-8-3-2-4-9(16)5-8/h2-5H,6-7H2,1H3,(H,21,22)(H,18,23,24)/p-1
InChIKeyGPNGDQWALHECOS-UHFFFAOYSA-M
XLogP-0.03
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.81
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate with MolForge

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Related Compounds

2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylacetate
CID 4292806
8-amino-7-[(3-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 66485201
3-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid
CID 985651
8-(3-hydroxypropylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 2985602
3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3521785
2-[7-[(Z)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
CID 6920301
methyl 2-[4-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 4974800
3-methyl-7-[(3-methylphenyl)methyl]-8-prop-2-enylsulfanylpurine-2,6-dione
CID 3120073
7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3362639
7-[(4-chlorophenyl)methyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
CID 654630
8-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 6485077
7-[(4-chlorophenyl)methyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione
CID 3113037

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate?
The IUPAC name of 2-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate (CID 7008980) is 2-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate.
What is the SMILES notation for 2-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate?
The canonical SMILES for 2-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate is Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)[O-])n2Cc1cccc(Cl)c1.
What is the InChIKey of 2-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate?
The InChIKey is GPNGDQWALHECOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13ClN4O4S/c1-19-12-11(13(23)18-14(19)24)20(15(17-12)25-7-10(21)22)6-8-3-2-4-9(16)5-8/h2-5H,6-7H2,1H3,(H,21,22)(H,18,23,24)/p-1.
What are the key properties of 2-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate?
2-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate has a molecular weight of 379.81 g/mol, XLogP of -0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate is sourced from PubChem (CID 7008980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).