8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(1,3-oxazol-5-ylmethyl)purine-2,6-dione

C17H13N7O3S — CID 122506010

IUPAC8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(1,3-oxazol-5-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3[nH]1)n2Cc1cnco1
InChIInChI=1S/C17H13N7O3S/c1-23-13-12(14(25)22-16(23)26)24(7-9-6-18-8-27-9)17(21-13)28-15-19-10-4-2-3-5-11(10)20-15/h2-6,8H,7H2,1H3,(H,19,20)(H,22,25,26)
InChIKeyAGMWNRMJABUMDS-UHFFFAOYSA-N
MW395.40 g/mol
LogP1.49
Rot. Bonds4

About 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(1,3-oxazol-5-ylmethyl)purine-2,6-dione

8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(1,3-oxazol-5-ylmethyl)purine-2,6-dione (PubChem CID 122506010) has the molecular formula C17H13N7O3S and a molecular weight of 395.40 g/mol. Its IUPAC name is 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(1,3-oxazol-5-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(1,3-oxazol-5-ylmethyl)purine-2,6-dione
PubChem CID122506010
Molecular FormulaC17H13N7O3S
Molecular Weight395.40 g/mol
Exact Mass395.08
IUPAC Name8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(1,3-oxazol-5-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3[nH]1)n2Cc1cnco1
InChIInChI=1S/C17H13N7O3S/c1-23-13-12(14(25)22-16(23)26)24(7-9-6-18-8-27-9)17(21-13)28-15-19-10-4-2-3-5-11(10)20-15/h2-6,8H,7H2,1H3,(H,19,20)(H,22,25,26)
InChIKeyAGMWNRMJABUMDS-UHFFFAOYSA-N
XLogP1.49
TPSA127.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(1,3-oxazol-5-ylmethyl)purine-2,6-dione with MolForge

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Related Compounds

8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 3876209
2-[[2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-3H-benzimidazol-5-yl]amino]acetic acid
CID 122506021
7-benzyl-8-(1H-imidazol-2-ylsulfanyl)-3-methylpurine-2,6-dione
CID 122505989
7-[3-(1H-benzimidazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione
CID 3120030
7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-yl)-3-methylpurine-2,6-dione
CID 4892268
3-methyl-8-phenylsulfanyl-7-prop-2-enylpurine-2,6-dione
CID 1092001
3-methyl-8-phenylsulfanyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione
CID 82018448
8-(1,3-benzothiazol-2-ylsulfanyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 2989896
8-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-7-pentylpurine-2,6-dione
CID 663971
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
8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione
CID 678087

Frequently Asked Questions

What is the IUPAC name of 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(1,3-oxazol-5-ylmethyl)purine-2,6-dione?
The IUPAC name of 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(1,3-oxazol-5-ylmethyl)purine-2,6-dione (CID 122506010) is 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(1,3-oxazol-5-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(1,3-oxazol-5-ylmethyl)purine-2,6-dione?
The canonical SMILES for 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(1,3-oxazol-5-ylmethyl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3[nH]1)n2Cc1cnco1.
What is the InChIKey of 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(1,3-oxazol-5-ylmethyl)purine-2,6-dione?
The InChIKey is AGMWNRMJABUMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N7O3S/c1-23-13-12(14(25)22-16(23)26)24(7-9-6-18-8-27-9)17(21-13)28-15-19-10-4-2-3-5-11(10)20-15/h2-6,8H,7H2,1H3,(H,19,20)(H,22,25,26).
What are the key properties of 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(1,3-oxazol-5-ylmethyl)purine-2,6-dione?
8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(1,3-oxazol-5-ylmethyl)purine-2,6-dione has a molecular weight of 395.40 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(1,3-oxazol-5-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 122506010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).