8-(furan-2-ylmethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione

C19H19N5O4 — CID 1084969

IUPAC8-(furan-2-ylmethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCc1ccco1)n2CCOc1ccccc1
InChIInChI=1S/C19H19N5O4/c1-23-16-15(17(25)22-19(23)26)24(9-11-28-13-6-3-2-4-7-13)18(21-16)20-12-14-8-5-10-27-14/h2-8,10H,9,11-12H2,1H3,(H,20,21)(H,22,25,26)
InChIKeyJURHQZDDCLXXTD-UHFFFAOYSA-N
MW381.39 g/mol
LogP1.71
Rot. Bonds7

About 8-(furan-2-ylmethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione

8-(furan-2-ylmethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione (PubChem CID 1084969) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is 8-(furan-2-ylmethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(furan-2-ylmethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
PubChem CID1084969
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name8-(furan-2-ylmethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCc1ccco1)n2CCOc1ccccc1
InChIInChI=1S/C19H19N5O4/c1-23-16-15(17(25)22-19(23)26)24(9-11-28-13-6-3-2-4-7-13)18(21-16)20-12-14-8-5-10-27-14/h2-8,10H,9,11-12H2,1H3,(H,20,21)(H,22,25,26)
InChIKeyJURHQZDDCLXXTD-UHFFFAOYSA-N
XLogP1.71
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(furan-2-ylmethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The IUPAC name of 8-(furan-2-ylmethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione (CID 1084969) is 8-(furan-2-ylmethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione.
What is the SMILES notation for 8-(furan-2-ylmethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The canonical SMILES for 8-(furan-2-ylmethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(NCc1ccco1)n2CCOc1ccccc1.
What is the InChIKey of 8-(furan-2-ylmethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The InChIKey is JURHQZDDCLXXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-23-16-15(17(25)22-19(23)26)24(9-11-28-13-6-3-2-4-7-13)18(21-16)20-12-14-8-5-10-27-14/h2-8,10H,9,11-12H2,1H3,(H,20,21)(H,22,25,26).
What are the key properties of 8-(furan-2-ylmethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
8-(furan-2-ylmethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione has a molecular weight of 381.39 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(furan-2-ylmethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione is sourced from PubChem (CID 1084969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).