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

C22H24N4O3 — CID 46228012

IUPAC8-benzyl-3-(furan-2-ylmethyl)-1-pentyl-7H-purine-2,6-dione
SMILESCCCCCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(Cc2ccco2)c1=O
InChIInChI=1S/C22H24N4O3/c1-2-3-7-12-25-21(27)19-20(26(22(25)28)15-17-11-8-13-29-17)24-18(23-19)14-16-9-5-4-6-10-16/h4-6,8-11,13H,2-3,7,12,14-15H2,1H3,(H,23,24)
InChIKeyHNPPNTDYMQODJA-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.31
Rot. Bonds8

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

8-benzyl-3-(furan-2-ylmethyl)-1-pentyl-7H-purine-2,6-dione (PubChem CID 46228012) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 8-benzyl-3-(furan-2-ylmethyl)-1-pentyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-benzyl-3-(furan-2-ylmethyl)-1-pentyl-7H-purine-2,6-dione
PubChem CID46228012
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name8-benzyl-3-(furan-2-ylmethyl)-1-pentyl-7H-purine-2,6-dione
SMILESCCCCCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(Cc2ccco2)c1=O
InChIInChI=1S/C22H24N4O3/c1-2-3-7-12-25-21(27)19-20(26(22(25)28)15-17-11-8-13-29-17)24-18(23-19)14-16-9-5-4-6-10-16/h4-6,8-11,13H,2-3,7,12,14-15H2,1H3,(H,23,24)
InChIKeyHNPPNTDYMQODJA-UHFFFAOYSA-N
XLogP3.31
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-(furan-2-ylmethyl)-1-pentyl-7H-purine-2,6-dione?
The IUPAC name of 8-benzyl-3-(furan-2-ylmethyl)-1-pentyl-7H-purine-2,6-dione (CID 46228012) is 8-benzyl-3-(furan-2-ylmethyl)-1-pentyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-benzyl-3-(furan-2-ylmethyl)-1-pentyl-7H-purine-2,6-dione?
The canonical SMILES for 8-benzyl-3-(furan-2-ylmethyl)-1-pentyl-7H-purine-2,6-dione is CCCCCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(Cc2ccco2)c1=O.
What is the InChIKey of 8-benzyl-3-(furan-2-ylmethyl)-1-pentyl-7H-purine-2,6-dione?
The InChIKey is HNPPNTDYMQODJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-2-3-7-12-25-21(27)19-20(26(22(25)28)15-17-11-8-13-29-17)24-18(23-19)14-16-9-5-4-6-10-16/h4-6,8-11,13H,2-3,7,12,14-15H2,1H3,(H,23,24).
What are the key properties of 8-benzyl-3-(furan-2-ylmethyl)-1-pentyl-7H-purine-2,6-dione?
8-benzyl-3-(furan-2-ylmethyl)-1-pentyl-7H-purine-2,6-dione has a molecular weight of 392.46 g/mol, XLogP of 3.31, 8 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-pentyl-7H-purine-2,6-dione is sourced from PubChem (CID 46228012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).