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

C20H20N4O3 — CID 46228011

IUPAC8-benzyl-3-(furan-2-ylmethyl)-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(Cc2ccco2)c1=O
InChIInChI=1S/C20H20N4O3/c1-2-10-23-19(25)17-18(24(20(23)26)13-15-9-6-11-27-15)22-16(21-17)12-14-7-4-3-5-8-14/h3-9,11H,2,10,12-13H2,1H3,(H,21,22)
InChIKeyKREASJLNBUJKES-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.53
Rot. Bonds6

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

8-benzyl-3-(furan-2-ylmethyl)-1-propyl-7H-purine-2,6-dione (PubChem CID 46228011) has the molecular formula C20H20N4O3 and a molecular weight of 364.40 g/mol. Its IUPAC name is 8-benzyl-3-(furan-2-ylmethyl)-1-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-benzyl-3-(furan-2-ylmethyl)-1-propyl-7H-purine-2,6-dione
PubChem CID46228011
Molecular FormulaC20H20N4O3
Molecular Weight364.40 g/mol
Exact Mass364.15
IUPAC Name8-benzyl-3-(furan-2-ylmethyl)-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(Cc2ccco2)c1=O
InChIInChI=1S/C20H20N4O3/c1-2-10-23-19(25)17-18(24(20(23)26)13-15-9-6-11-27-15)22-16(21-17)12-14-7-4-3-5-8-14/h3-9,11H,2,10,12-13H2,1H3,(H,21,22)
InChIKeyKREASJLNBUJKES-UHFFFAOYSA-N
XLogP2.53
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.53
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-propyl-7H-purine-2,6-dione?
The IUPAC name of 8-benzyl-3-(furan-2-ylmethyl)-1-propyl-7H-purine-2,6-dione (CID 46228011) is 8-benzyl-3-(furan-2-ylmethyl)-1-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-benzyl-3-(furan-2-ylmethyl)-1-propyl-7H-purine-2,6-dione?
The canonical SMILES for 8-benzyl-3-(furan-2-ylmethyl)-1-propyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(Cc2ccco2)c1=O.
What is the InChIKey of 8-benzyl-3-(furan-2-ylmethyl)-1-propyl-7H-purine-2,6-dione?
The InChIKey is KREASJLNBUJKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-2-10-23-19(25)17-18(24(20(23)26)13-15-9-6-11-27-15)22-16(21-17)12-14-7-4-3-5-8-14/h3-9,11H,2,10,12-13H2,1H3,(H,21,22).
What are the key properties of 8-benzyl-3-(furan-2-ylmethyl)-1-propyl-7H-purine-2,6-dione?
8-benzyl-3-(furan-2-ylmethyl)-1-propyl-7H-purine-2,6-dione has a molecular weight of 364.40 g/mol, XLogP of 2.53, 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-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 46228011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).