2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylacetate

C16H15N4O4S- — CID 4292806

IUPAC2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylacetate
SMILESCn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)[O-])n2CCc1ccccc1
InChIInChI=1S/C16H16N4O4S/c1-19-13-12(14(23)18-15(19)24)20(16(17-13)25-9-11(21)22)8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,21,22)(H,18,23,24)/p-1
InChIKeyCBEAHRIXZQTTPK-UHFFFAOYSA-M
MW359.39 g/mol
LogP-0.49
Rot. Bonds6

About 2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylacetate

2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylacetate (PubChem CID 4292806) has the molecular formula C16H15N4O4S- and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylacetate.

Molecular Properties

Compound Name2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylacetate
PubChem CID4292806
Molecular FormulaC16H15N4O4S-
Molecular Weight359.39 g/mol
Exact Mass359.08
IUPAC Name2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylacetate
SMILESCn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)[O-])n2CCc1ccccc1
InChIInChI=1S/C16H16N4O4S/c1-19-13-12(14(23)18-15(19)24)20(16(17-13)25-9-11(21)22)8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,21,22)(H,18,23,24)/p-1
InChIKeyCBEAHRIXZQTTPK-UHFFFAOYSA-M
XLogP-0.49
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylacetate with MolForge

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Related Compounds

3-methyl-7-(2-phenylethyl)-8-propylsulfanylpurine-2,6-dione
CID 646025
8-[(2R)-2-hydroxypropyl]sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 981765
3-methyl-8-phenacylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione
CID 1108953
8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 3117104
2-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
CID 7008980
8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione
CID 678087
2-[7-[(Z)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
CID 6920301
methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate
CID 988092
3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 16810675
2-(7-butyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid
CID 4314624
7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3362639
7-(3-chlorobut-2-enyl)-3-methyl-8-phenacylsulfanylpurine-2,6-dione
CID 71961828

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylacetate?
The IUPAC name of 2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylacetate (CID 4292806) is 2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylacetate.
What is the SMILES notation for 2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylacetate?
The canonical SMILES for 2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylacetate is Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)[O-])n2CCc1ccccc1.
What is the InChIKey of 2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylacetate?
The InChIKey is CBEAHRIXZQTTPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16N4O4S/c1-19-13-12(14(23)18-15(19)24)20(16(17-13)25-9-11(21)22)8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,21,22)(H,18,23,24)/p-1.
What are the key properties of 2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylacetate?
2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylacetate has a molecular weight of 359.39 g/mol, XLogP of -0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylacetate is sourced from PubChem (CID 4292806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).