7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione

C23H24N4O4 — CID 90403019

IUPAC7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione
SMILESCc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)c1
InChIInChI=1S/C23H24N4O4/c1-16-8-6-11-18(14-16)31-22-24-20-19(27(22)15-17-9-4-3-5-10-17)21(29)26(12-7-13-28)23(30)25(20)2/h3-6,8-11,14,28H,7,12-13,15H2,1-2H3
InChIKeyGIBCKFJYKNZVGV-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.43
Rot. Bonds7

About 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione

7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione (PubChem CID 90403019) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione
PubChem CID90403019
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione
SMILESCc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)c1
InChIInChI=1S/C23H24N4O4/c1-16-8-6-11-18(14-16)31-22-24-20-19(27(22)15-17-9-4-3-5-10-17)21(29)26(12-7-13-28)23(30)25(20)2/h3-6,8-11,14,28H,7,12-13,15H2,1-2H3
InChIKeyGIBCKFJYKNZVGV-UHFFFAOYSA-N
XLogP2.43
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione?
The IUPAC name of 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione (CID 90403019) is 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione.
What is the SMILES notation for 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione?
The canonical SMILES for 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione is Cc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)c1.
What is the InChIKey of 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione?
The InChIKey is GIBCKFJYKNZVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-16-8-6-11-18(14-16)31-22-24-20-19(27(22)15-17-9-4-3-5-10-17)21(29)26(12-7-13-28)23(30)25(20)2/h3-6,8-11,14,28H,7,12-13,15H2,1-2H3.
What are the key properties of 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione?
7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione has a molecular weight of 420.47 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione is sourced from PubChem (CID 90403019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).