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

C18H20N6O2S — CID 3876209

IUPAC8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
SMILESCC(C)CCn1c(Sc2nc3ccccc3[nH]2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H20N6O2S/c1-10(2)8-9-24-13-14(23(3)17(26)22-15(13)25)21-18(24)27-16-19-11-6-4-5-7-12(11)20-16/h4-7,10H,8-9H2,1-3H3,(H,19,20)(H,22,25,26)
InChIKeyVTYWCUYHZJEGMC-UHFFFAOYSA-N
MW384.47 g/mol
LogP2.50
Rot. Bonds5

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

8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione (PubChem CID 3876209) has the molecular formula C18H20N6O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
PubChem CID3876209
Molecular FormulaC18H20N6O2S
Molecular Weight384.47 g/mol
Exact Mass384.14
IUPAC Name8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
SMILESCC(C)CCn1c(Sc2nc3ccccc3[nH]2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H20N6O2S/c1-10(2)8-9-24-13-14(23(3)17(26)22-15(13)25)21-18(24)27-16-19-11-6-4-5-7-12(11)20-16/h4-7,10H,8-9H2,1-3H3,(H,19,20)(H,22,25,26)
InChIKeyVTYWCUYHZJEGMC-UHFFFAOYSA-N
XLogP2.50
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione?
The IUPAC name of 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione (CID 3876209) is 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione.
What is the SMILES notation for 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione?
The canonical SMILES for 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione is CC(C)CCn1c(Sc2nc3ccccc3[nH]2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione?
The InChIKey is VTYWCUYHZJEGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S/c1-10(2)8-9-24-13-14(23(3)17(26)22-15(13)25)21-18(24)27-16-19-11-6-4-5-7-12(11)20-16/h4-7,10H,8-9H2,1-3H3,(H,19,20)(H,22,25,26).
What are the key properties of 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione?
8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione has a molecular weight of 384.47 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione is sourced from PubChem (CID 3876209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).