3-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid

C16H15BrN4O4S — CID 985651

IUPAC3-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid
SMILESCn1c(=O)[nH]c(=O)c2c1nc(SCCC(=O)O)n2Cc1cccc(Br)c1
InChIInChI=1S/C16H15BrN4O4S/c1-20-13-12(14(24)19-15(20)25)21(8-9-3-2-4-10(17)7-9)16(18-13)26-6-5-11(22)23/h2-4,7H,5-6,8H2,1H3,(H,22,23)(H,19,24,25)
InChIKeyKVXXOMYPLGTIDS-UHFFFAOYSA-N
MW439.29 g/mol
LogP1.80
Rot. Bonds6

About 3-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid

3-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid (PubChem CID 985651) has the molecular formula C16H15BrN4O4S and a molecular weight of 439.29 g/mol. Its IUPAC name is 3-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid
PubChem CID985651
Molecular FormulaC16H15BrN4O4S
Molecular Weight439.29 g/mol
Exact Mass438.00
IUPAC Name3-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid
SMILESCn1c(=O)[nH]c(=O)c2c1nc(SCCC(=O)O)n2Cc1cccc(Br)c1
InChIInChI=1S/C16H15BrN4O4S/c1-20-13-12(14(24)19-15(20)25)21(8-9-3-2-4-10(17)7-9)16(18-13)26-6-5-11(22)23/h2-4,7H,5-6,8H2,1H3,(H,22,23)(H,19,24,25)
InChIKeyKVXXOMYPLGTIDS-UHFFFAOYSA-N
XLogP1.80
TPSA109.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.29
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid with MolForge

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Related Compounds

8-bromo-7-[(3-bromophenyl)methyl]-3-methylpurine-2,6-dione
CID 989209
7-[(3-bromophenyl)methyl]-8-[(2R)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione
CID 1049689
ethyl (2R)-2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
CID 985639
8-(3-hydroxypropylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 2985602
2-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
CID 7008980
7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6958478
3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3521785
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
8-[(3-bromophenyl)methylsulfanyl]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 3109663
3-methyl-7-(2-phenylethyl)-8-propylsulfanylpurine-2,6-dione
CID 646025
7-[(4-chlorophenyl)methyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione
CID 3113037

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid (CID 985651) is 3-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid is Cn1c(=O)[nH]c(=O)c2c1nc(SCCC(=O)O)n2Cc1cccc(Br)c1.
What is the InChIKey of 3-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid?
The InChIKey is KVXXOMYPLGTIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O4S/c1-20-13-12(14(24)19-15(20)25)21(8-9-3-2-4-10(17)7-9)16(18-13)26-6-5-11(22)23/h2-4,7H,5-6,8H2,1H3,(H,22,23)(H,19,24,25).
What are the key properties of 3-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid?
3-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid has a molecular weight of 439.29 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid is sourced from PubChem (CID 985651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).