7-benzyl-8-(3-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

C24H26N4O4 — CID 90403648

IUPAC7-benzyl-8-(3-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
SMILESCCc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)c1
InChIInChI=1S/C24H26N4O4/c1-3-17-11-7-12-19(15-17)32-23-25-21-20(28(23)16-18-9-5-4-6-10-18)22(30)27(13-8-14-29)24(31)26(21)2/h4-7,9-12,15,29H,3,8,13-14,16H2,1-2H3
InChIKeyNVWLMIFSBQYKFC-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.68
Rot. Bonds8

About 7-benzyl-8-(3-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

7-benzyl-8-(3-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (PubChem CID 90403648) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 7-benzyl-8-(3-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-(3-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
PubChem CID90403648
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name7-benzyl-8-(3-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
SMILESCCc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)c1
InChIInChI=1S/C24H26N4O4/c1-3-17-11-7-12-19(15-17)32-23-25-21-20(28(23)16-18-9-5-4-6-10-18)22(30)27(13-8-14-29)24(31)26(21)2/h4-7,9-12,15,29H,3,8,13-14,16H2,1-2H3
InChIKeyNVWLMIFSBQYKFC-UHFFFAOYSA-N
XLogP2.68
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-(3-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-(3-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (CID 90403648) is 7-benzyl-8-(3-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-(3-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-(3-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is CCc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)c1.
What is the InChIKey of 7-benzyl-8-(3-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The InChIKey is NVWLMIFSBQYKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-3-17-11-7-12-19(15-17)32-23-25-21-20(28(23)16-18-9-5-4-6-10-18)22(30)27(13-8-14-29)24(31)26(21)2/h4-7,9-12,15,29H,3,8,13-14,16H2,1-2H3.
What are the key properties of 7-benzyl-8-(3-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
7-benzyl-8-(3-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione has a molecular weight of 434.50 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-(3-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 90403648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).