3-methyl-8-(4-methylpiperidin-1-yl)-7-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]purine-2,6-dione

C22H27N9O2S — CID 5028441

IUPAC3-methyl-8-(4-methylpiperidin-1-yl)-7-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]purine-2,6-dione
SMILESCC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C22H27N9O2S/c1-15-9-12-29(13-10-15)20-23-18-17(19(32)24-21(33)28(18)2)30(20)11-6-14-34-22-25-26-27-31(22)16-7-4-3-5-8-16/h3-5,7-8,15H,6,9-14H2,1-2H3,(H,24,32,33)
InChIKeyXXWGGEFOBPZFNH-UHFFFAOYSA-N
MW481.59 g/mol
LogP1.82
Rot. Bonds7

About 3-methyl-8-(4-methylpiperidin-1-yl)-7-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]purine-2,6-dione

3-methyl-8-(4-methylpiperidin-1-yl)-7-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]purine-2,6-dione (PubChem CID 5028441) has the molecular formula C22H27N9O2S and a molecular weight of 481.59 g/mol. Its IUPAC name is 3-methyl-8-(4-methylpiperidin-1-yl)-7-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-(4-methylpiperidin-1-yl)-7-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]purine-2,6-dione
PubChem CID5028441
Molecular FormulaC22H27N9O2S
Molecular Weight481.59 g/mol
Exact Mass481.20
IUPAC Name3-methyl-8-(4-methylpiperidin-1-yl)-7-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]purine-2,6-dione
SMILESCC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C22H27N9O2S/c1-15-9-12-29(13-10-15)20-23-18-17(19(32)24-21(33)28(18)2)30(20)11-6-14-34-22-25-26-27-31(22)16-7-4-3-5-8-16/h3-5,7-8,15H,6,9-14H2,1-2H3,(H,24,32,33)
InChIKeyXXWGGEFOBPZFNH-UHFFFAOYSA-N
XLogP1.82
TPSA119.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-methyl-8-(4-methylpiperidin-1-yl)-7-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]purine-2,6-dione with MolForge

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Related Compounds

8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione
CID 4534634
7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1089313
3-methyl-8-(4-methylpiperidin-1-yl)-7-propylpurine-2,6-dione
CID 16812242
8-(4-benzylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
CID 4283087
8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 1394969
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995
7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methylpurine-2,6-dione
CID 41299976
3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
CID 7008372
7-[(2S)-2,3-dihydroxypropyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 40692587
3-methyl-8-phenylsulfanyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione
CID 82018448
8-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[3-[8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]propyl]-3-methylpurine-2,6-dione
CID 44967589
3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 16810675

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(4-methylpiperidin-1-yl)-7-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]purine-2,6-dione?
The IUPAC name of 3-methyl-8-(4-methylpiperidin-1-yl)-7-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]purine-2,6-dione (CID 5028441) is 3-methyl-8-(4-methylpiperidin-1-yl)-7-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-(4-methylpiperidin-1-yl)-7-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]purine-2,6-dione?
The canonical SMILES for 3-methyl-8-(4-methylpiperidin-1-yl)-7-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]purine-2,6-dione is CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nnnn2-c2ccccc2)CC1.
What is the InChIKey of 3-methyl-8-(4-methylpiperidin-1-yl)-7-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]purine-2,6-dione?
The InChIKey is XXWGGEFOBPZFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9O2S/c1-15-9-12-29(13-10-15)20-23-18-17(19(32)24-21(33)28(18)2)30(20)11-6-14-34-22-25-26-27-31(22)16-7-4-3-5-8-16/h3-5,7-8,15H,6,9-14H2,1-2H3,(H,24,32,33).
What are the key properties of 3-methyl-8-(4-methylpiperidin-1-yl)-7-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]purine-2,6-dione?
3-methyl-8-(4-methylpiperidin-1-yl)-7-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]purine-2,6-dione has a molecular weight of 481.59 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(4-methylpiperidin-1-yl)-7-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]purine-2,6-dione is sourced from PubChem (CID 5028441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).