7-benzyl-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione

C18H17N5O3 — CID 1084944

IUPAC7-benzyl-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCc1ccco1)n2Cc1ccccc1
InChIInChI=1S/C18H17N5O3/c1-22-15-14(16(24)21-18(22)25)23(11-12-6-3-2-4-7-12)17(20-15)19-10-13-8-5-9-26-13/h2-9H,10-11H2,1H3,(H,19,20)(H,21,24,25)
InChIKeyCHUHCLSCYWSJEH-UHFFFAOYSA-N
MW351.37 g/mol
LogP1.68
Rot. Bonds5

About 7-benzyl-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione

7-benzyl-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione (PubChem CID 1084944) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 7-benzyl-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione
PubChem CID1084944
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name7-benzyl-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCc1ccco1)n2Cc1ccccc1
InChIInChI=1S/C18H17N5O3/c1-22-15-14(16(24)21-18(22)25)23(11-12-6-3-2-4-7-12)17(20-15)19-10-13-8-5-9-26-13/h2-9H,10-11H2,1H3,(H,19,20)(H,21,24,25)
InChIKeyCHUHCLSCYWSJEH-UHFFFAOYSA-N
XLogP1.68
TPSA97.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione (CID 1084944) is 7-benzyl-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(NCc1ccco1)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione?
The InChIKey is CHUHCLSCYWSJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-22-15-14(16(24)21-18(22)25)23(11-12-6-3-2-4-7-12)17(20-15)19-10-13-8-5-9-26-13/h2-9H,10-11H2,1H3,(H,19,20)(H,21,24,25).
What are the key properties of 7-benzyl-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione?
7-benzyl-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione has a molecular weight of 351.37 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione is sourced from PubChem (CID 1084944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).