3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione

C18H17N5O2S2 — CID 666708

IUPAC3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione
SMILESCc1cccc(Cn2c(Sc3nc(C)cs3)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C18H17N5O2S2/c1-10-5-4-6-12(7-10)8-23-13-14(22(3)16(25)21-15(13)24)20-17(23)27-18-19-11(2)9-26-18/h4-7,9H,8H2,1-3H3,(H,21,24,25)
InChIKeyULHJIRJOLUYHRA-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.70
Rot. Bonds4

About 3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione

3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione (PubChem CID 666708) has the molecular formula C18H17N5O2S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione
PubChem CID666708
Molecular FormulaC18H17N5O2S2
Molecular Weight399.50 g/mol
Exact Mass399.08
IUPAC Name3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione
SMILESCc1cccc(Cn2c(Sc3nc(C)cs3)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C18H17N5O2S2/c1-10-5-4-6-12(7-10)8-23-13-14(22(3)16(25)21-15(13)24)20-17(23)27-18-19-11(2)9-26-18/h4-7,9H,8H2,1-3H3,(H,21,24,25)
InChIKeyULHJIRJOLUYHRA-UHFFFAOYSA-N
XLogP2.70
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione with MolForge

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Related Compounds

7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione
CID 5310346
8-(benzylsulfanyl)-7-ethyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 678087
7-Benzyl-3-methyl-8-methylsulfanylpurine-2,6-dione
CID 817983
PORCN inhibitor
CID 86763941
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide
CID 86764709
3-Methyl-7-pentyl-8-(2-phenylethylthio)purine-2,6-dione
CID 647508
8-sec-Butylsulfanyl-3-methyl-7-phenethyl-3,7-dihydro-purine-2,6-dione
CID 652251
3-methyl-8-[(3-methylbutyl)sulfanyl]-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 657915
7-isopentyl-3-methyl-8-((4-methylbenzyl)thio)-1H-purine-2,6(3H,7H)-dione
CID 988235
3-methyl-8-(pentylsulfanyl)-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3117097
8-((2-Methoxyethyl)thio)-3-ME-7-(3-methylbenzyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3153010
3-methyl-8-((3-methylbenzyl)thio)-7-pentyl-1H-purine-2,6(3H,7H)-dione
CID 3771553

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione?
The IUPAC name of 3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione (CID 666708) is 3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione?
The canonical SMILES for 3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione is Cc1cccc(Cn2c(Sc3nc(C)cs3)nc3c2c(=O)[nH]c(=O)n3C)c1.
What is the InChIKey of 3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione?
The InChIKey is ULHJIRJOLUYHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S2/c1-10-5-4-6-12(7-10)8-23-13-14(22(3)16(25)21-15(13)24)20-17(23)27-18-19-11(2)9-26-18/h4-7,9H,8H2,1-3H3,(H,21,24,25).
What are the key properties of 3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione?
3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione has a molecular weight of 399.50 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione is sourced from PubChem (CID 666708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).