7-benzyl-8-(1H-imidazol-2-ylsulfanyl)-3-methylpurine-2,6-dione

C16H14N6O2S — CID 122505989

IUPAC7-benzyl-8-(1H-imidazol-2-ylsulfanyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Sc1ncc[nH]1)n2Cc1ccccc1
InChIInChI=1S/C16H14N6O2S/c1-21-12-11(13(23)20-15(21)24)22(9-10-5-3-2-4-6-10)16(19-12)25-14-17-7-8-18-14/h2-8H,9H2,1H3,(H,17,18)(H,20,23,24)
InChIKeyAZRCHHAEHCUIGC-UHFFFAOYSA-N
MW354.40 g/mol
LogP1.35
Rot. Bonds4

About 7-benzyl-8-(1H-imidazol-2-ylsulfanyl)-3-methylpurine-2,6-dione

7-benzyl-8-(1H-imidazol-2-ylsulfanyl)-3-methylpurine-2,6-dione (PubChem CID 122505989) has the molecular formula C16H14N6O2S and a molecular weight of 354.40 g/mol. Its IUPAC name is 7-benzyl-8-(1H-imidazol-2-ylsulfanyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-(1H-imidazol-2-ylsulfanyl)-3-methylpurine-2,6-dione
PubChem CID122505989
Molecular FormulaC16H14N6O2S
Molecular Weight354.40 g/mol
Exact Mass354.09
IUPAC Name7-benzyl-8-(1H-imidazol-2-ylsulfanyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Sc1ncc[nH]1)n2Cc1ccccc1
InChIInChI=1S/C16H14N6O2S/c1-21-12-11(13(23)20-15(21)24)22(9-10-5-3-2-4-6-10)16(19-12)25-14-17-7-8-18-14/h2-8H,9H2,1H3,(H,17,18)(H,20,23,24)
InChIKeyAZRCHHAEHCUIGC-UHFFFAOYSA-N
XLogP1.35
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-benzyl-8-(1H-imidazol-2-ylsulfanyl)-3-methylpurine-2,6-dione with MolForge

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Related Compounds

7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione
CID 912158
7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3362639
2-[[2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-3H-benzimidazol-5-yl]amino]acetic acid
CID 122506021
8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione
CID 678087
7-benzyl-8-[(benzylamino)methyl]-3-methylpurine-2,6-dione
CID 43840206
7-[(4-chlorophenyl)methyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
CID 654630
7-benzyl-8-[bis(hydroxymethyl)amino]-3-methylpurine-2,6-dione
CID 3761570
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995
7-[(3-bromophenyl)methyl]-8-[(2R)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione
CID 1049689
8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(1,3-oxazol-5-ylmethyl)purine-2,6-dione
CID 122506010
3-methyl-8-phenylsulfanyl-7-prop-2-enylpurine-2,6-dione
CID 1092001
8-butan-2-ylsulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3123428

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-(1H-imidazol-2-ylsulfanyl)-3-methylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-(1H-imidazol-2-ylsulfanyl)-3-methylpurine-2,6-dione (CID 122505989) is 7-benzyl-8-(1H-imidazol-2-ylsulfanyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-(1H-imidazol-2-ylsulfanyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-(1H-imidazol-2-ylsulfanyl)-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(Sc1ncc[nH]1)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-8-(1H-imidazol-2-ylsulfanyl)-3-methylpurine-2,6-dione?
The InChIKey is AZRCHHAEHCUIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O2S/c1-21-12-11(13(23)20-15(21)24)22(9-10-5-3-2-4-6-10)16(19-12)25-14-17-7-8-18-14/h2-8H,9H2,1H3,(H,17,18)(H,20,23,24).
What are the key properties of 7-benzyl-8-(1H-imidazol-2-ylsulfanyl)-3-methylpurine-2,6-dione?
7-benzyl-8-(1H-imidazol-2-ylsulfanyl)-3-methylpurine-2,6-dione has a molecular weight of 354.40 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-(1H-imidazol-2-ylsulfanyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 122505989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).