8-benzyl-3-(furan-2-ylmethyl)-1-(2-methylpropyl)-7H-purine-2,6-dione

C21H22N4O3 — CID 46227972

IUPAC8-benzyl-3-(furan-2-ylmethyl)-1-(2-methylpropyl)-7H-purine-2,6-dione
SMILESCC(C)Cn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(Cc2ccco2)c1=O
InChIInChI=1S/C21H22N4O3/c1-14(2)12-25-20(26)18-19(24(21(25)27)13-16-9-6-10-28-16)23-17(22-18)11-15-7-4-3-5-8-15/h3-10,14H,11-13H2,1-2H3,(H,22,23)
InChIKeyZYPXRLCRQCQKNI-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.77
Rot. Bonds6

About 8-benzyl-3-(furan-2-ylmethyl)-1-(2-methylpropyl)-7H-purine-2,6-dione

8-benzyl-3-(furan-2-ylmethyl)-1-(2-methylpropyl)-7H-purine-2,6-dione (PubChem CID 46227972) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 8-benzyl-3-(furan-2-ylmethyl)-1-(2-methylpropyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-benzyl-3-(furan-2-ylmethyl)-1-(2-methylpropyl)-7H-purine-2,6-dione
PubChem CID46227972
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name8-benzyl-3-(furan-2-ylmethyl)-1-(2-methylpropyl)-7H-purine-2,6-dione
SMILESCC(C)Cn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(Cc2ccco2)c1=O
InChIInChI=1S/C21H22N4O3/c1-14(2)12-25-20(26)18-19(24(21(25)27)13-16-9-6-10-28-16)23-17(22-18)11-15-7-4-3-5-8-15/h3-10,14H,11-13H2,1-2H3,(H,22,23)
InChIKeyZYPXRLCRQCQKNI-UHFFFAOYSA-N
XLogP2.77
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-(furan-2-ylmethyl)-1-(2-methylpropyl)-7H-purine-2,6-dione?
The IUPAC name of 8-benzyl-3-(furan-2-ylmethyl)-1-(2-methylpropyl)-7H-purine-2,6-dione (CID 46227972) is 8-benzyl-3-(furan-2-ylmethyl)-1-(2-methylpropyl)-7H-purine-2,6-dione.
What is the SMILES notation for 8-benzyl-3-(furan-2-ylmethyl)-1-(2-methylpropyl)-7H-purine-2,6-dione?
The canonical SMILES for 8-benzyl-3-(furan-2-ylmethyl)-1-(2-methylpropyl)-7H-purine-2,6-dione is CC(C)Cn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(Cc2ccco2)c1=O.
What is the InChIKey of 8-benzyl-3-(furan-2-ylmethyl)-1-(2-methylpropyl)-7H-purine-2,6-dione?
The InChIKey is ZYPXRLCRQCQKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14(2)12-25-20(26)18-19(24(21(25)27)13-16-9-6-10-28-16)23-17(22-18)11-15-7-4-3-5-8-15/h3-10,14H,11-13H2,1-2H3,(H,22,23).
What are the key properties of 8-benzyl-3-(furan-2-ylmethyl)-1-(2-methylpropyl)-7H-purine-2,6-dione?
8-benzyl-3-(furan-2-ylmethyl)-1-(2-methylpropyl)-7H-purine-2,6-dione has a molecular weight of 378.43 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-(furan-2-ylmethyl)-1-(2-methylpropyl)-7H-purine-2,6-dione is sourced from PubChem (CID 46227972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).