8-(1H-benzimidazol-2-ylsulfanyl)-7-(furan-2-ylmethyl)-3-methylpurine-2,6-dione

C18H14N6O3S — CID 122506020

IUPAC8-(1H-benzimidazol-2-ylsulfanyl)-7-(furan-2-ylmethyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3[nH]1)n2Cc1ccco1
InChIInChI=1S/C18H14N6O3S/c1-23-14-13(15(25)22-17(23)26)24(9-10-5-4-8-27-10)18(21-14)28-16-19-11-6-2-3-7-12(11)20-16/h2-8H,9H2,1H3,(H,19,20)(H,22,25,26)
InChIKeyGLWNJVDYOPZRMG-UHFFFAOYSA-N
MW394.42 g/mol
LogP2.09
Rot. Bonds4

About 8-(1H-benzimidazol-2-ylsulfanyl)-7-(furan-2-ylmethyl)-3-methylpurine-2,6-dione

8-(1H-benzimidazol-2-ylsulfanyl)-7-(furan-2-ylmethyl)-3-methylpurine-2,6-dione (PubChem CID 122506020) has the molecular formula C18H14N6O3S and a molecular weight of 394.42 g/mol. Its IUPAC name is 8-(1H-benzimidazol-2-ylsulfanyl)-7-(furan-2-ylmethyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(1H-benzimidazol-2-ylsulfanyl)-7-(furan-2-ylmethyl)-3-methylpurine-2,6-dione
PubChem CID122506020
Molecular FormulaC18H14N6O3S
Molecular Weight394.42 g/mol
Exact Mass394.08
IUPAC Name8-(1H-benzimidazol-2-ylsulfanyl)-7-(furan-2-ylmethyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3[nH]1)n2Cc1ccco1
InChIInChI=1S/C18H14N6O3S/c1-23-14-13(15(25)22-17(23)26)24(9-10-5-4-8-27-10)18(21-14)28-16-19-11-6-2-3-7-12(11)20-16/h2-8H,9H2,1H3,(H,19,20)(H,22,25,26)
InChIKeyGLWNJVDYOPZRMG-UHFFFAOYSA-N
XLogP2.09
TPSA114.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(1H-benzimidazol-2-ylsulfanyl)-7-(furan-2-ylmethyl)-3-methylpurine-2,6-dione?
The IUPAC name of 8-(1H-benzimidazol-2-ylsulfanyl)-7-(furan-2-ylmethyl)-3-methylpurine-2,6-dione (CID 122506020) is 8-(1H-benzimidazol-2-ylsulfanyl)-7-(furan-2-ylmethyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(1H-benzimidazol-2-ylsulfanyl)-7-(furan-2-ylmethyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(1H-benzimidazol-2-ylsulfanyl)-7-(furan-2-ylmethyl)-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3[nH]1)n2Cc1ccco1.
What is the InChIKey of 8-(1H-benzimidazol-2-ylsulfanyl)-7-(furan-2-ylmethyl)-3-methylpurine-2,6-dione?
The InChIKey is GLWNJVDYOPZRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O3S/c1-23-14-13(15(25)22-17(23)26)24(9-10-5-4-8-27-10)18(21-14)28-16-19-11-6-2-3-7-12(11)20-16/h2-8H,9H2,1H3,(H,19,20)(H,22,25,26).
What are the key properties of 8-(1H-benzimidazol-2-ylsulfanyl)-7-(furan-2-ylmethyl)-3-methylpurine-2,6-dione?
8-(1H-benzimidazol-2-ylsulfanyl)-7-(furan-2-ylmethyl)-3-methylpurine-2,6-dione has a molecular weight of 394.42 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1H-benzimidazol-2-ylsulfanyl)-7-(furan-2-ylmethyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 122506020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).