[7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl] benzoate

C22H20N4O6 — CID 659084

IUPAC[7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl] benzoate
SMILESCn1c(=O)[nH]c(=O)c2c1nc(OC(=O)c1ccccc1)n2CC(O)COc1ccccc1
InChIInChI=1S/C22H20N4O6/c1-25-18-17(19(28)24-21(25)30)26(12-15(27)13-31-16-10-6-3-7-11-16)22(23-18)32-20(29)14-8-4-2-5-9-14/h2-11,15,27H,12-13H2,1H3,(H,24,28,30)
InChIKeyBTWRODCEWHDSGT-UHFFFAOYSA-N
MW436.42 g/mol
LogP1.08
Rot. Bonds7

About [7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl] benzoate

[7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl] benzoate (PubChem CID 659084) has the molecular formula C22H20N4O6 and a molecular weight of 436.42 g/mol. Its IUPAC name is [7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl] benzoate.

Molecular Properties

Compound Name[7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl] benzoate
PubChem CID659084
Molecular FormulaC22H20N4O6
Molecular Weight436.42 g/mol
Exact Mass436.14
IUPAC Name[7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl] benzoate
SMILESCn1c(=O)[nH]c(=O)c2c1nc(OC(=O)c1ccccc1)n2CC(O)COc1ccccc1
InChIInChI=1S/C22H20N4O6/c1-25-18-17(19(28)24-21(25)30)26(12-15(27)13-31-16-10-6-3-7-11-16)22(23-18)32-20(29)14-8-4-2-5-9-14/h2-11,15,27H,12-13H2,1H3,(H,24,28,30)
InChIKeyBTWRODCEWHDSGT-UHFFFAOYSA-N
XLogP1.08
TPSA128.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl] benzoate?
The IUPAC name of [7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl] benzoate (CID 659084) is [7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl] benzoate.
What is the SMILES notation for [7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl] benzoate?
The canonical SMILES for [7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl] benzoate is Cn1c(=O)[nH]c(=O)c2c1nc(OC(=O)c1ccccc1)n2CC(O)COc1ccccc1.
What is the InChIKey of [7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl] benzoate?
The InChIKey is BTWRODCEWHDSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O6/c1-25-18-17(19(28)24-21(25)30)26(12-15(27)13-31-16-10-6-3-7-11-16)22(23-18)32-20(29)14-8-4-2-5-9-14/h2-11,15,27H,12-13H2,1H3,(H,24,28,30).
What are the key properties of [7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl] benzoate?
[7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl] benzoate has a molecular weight of 436.42 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl] benzoate is sourced from PubChem (CID 659084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).