3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(4-methoxyphenyl)-5H-imidazo[1,2-a]purin-9-one

C19H21N5O4 — CID 155525804

IUPAC3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(4-methoxyphenyl)-5H-imidazo[1,2-a]purin-9-one
SMILESCOc1ccc(-c2cn3c(=O)c4ncn(CCC(CO)CO)c4nc3[nH]2)cc1
InChIInChI=1S/C19H21N5O4/c1-28-14-4-2-13(3-5-14)15-8-24-18(27)16-17(22-19(24)21-15)23(11-20-16)7-6-12(9-25)10-26/h2-5,8,11-12,25-26H,6-7,9-10H2,1H3,(H,21,22)
InChIKeyZWEZXXQPQZWJTL-UHFFFAOYSA-N
MW383.41 g/mol
LogP1.04
Rot. Bonds7

About 3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(4-methoxyphenyl)-5H-imidazo[1,2-a]purin-9-one

3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(4-methoxyphenyl)-5H-imidazo[1,2-a]purin-9-one (PubChem CID 155525804) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is 3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(4-methoxyphenyl)-5H-imidazo[1,2-a]purin-9-one.

Molecular Properties

Compound Name3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(4-methoxyphenyl)-5H-imidazo[1,2-a]purin-9-one
PubChem CID155525804
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Name3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(4-methoxyphenyl)-5H-imidazo[1,2-a]purin-9-one
SMILESCOc1ccc(-c2cn3c(=O)c4ncn(CCC(CO)CO)c4nc3[nH]2)cc1
InChIInChI=1S/C19H21N5O4/c1-28-14-4-2-13(3-5-14)15-8-24-18(27)16-17(22-19(24)21-15)23(11-20-16)7-6-12(9-25)10-26/h2-5,8,11-12,25-26H,6-7,9-10H2,1H3,(H,21,22)
InChIKeyZWEZXXQPQZWJTL-UHFFFAOYSA-N
XLogP1.04
TPSA117.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(4-methoxyphenyl)-5H-imidazo[1,2-a]purin-9-one?
The IUPAC name of 3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(4-methoxyphenyl)-5H-imidazo[1,2-a]purin-9-one (CID 155525804) is 3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(4-methoxyphenyl)-5H-imidazo[1,2-a]purin-9-one.
What is the SMILES notation for 3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(4-methoxyphenyl)-5H-imidazo[1,2-a]purin-9-one?
The canonical SMILES for 3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(4-methoxyphenyl)-5H-imidazo[1,2-a]purin-9-one is COc1ccc(-c2cn3c(=O)c4ncn(CCC(CO)CO)c4nc3[nH]2)cc1.
What is the InChIKey of 3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(4-methoxyphenyl)-5H-imidazo[1,2-a]purin-9-one?
The InChIKey is ZWEZXXQPQZWJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-28-14-4-2-13(3-5-14)15-8-24-18(27)16-17(22-19(24)21-15)23(11-20-16)7-6-12(9-25)10-26/h2-5,8,11-12,25-26H,6-7,9-10H2,1H3,(H,21,22).
What are the key properties of 3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(4-methoxyphenyl)-5H-imidazo[1,2-a]purin-9-one?
3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(4-methoxyphenyl)-5H-imidazo[1,2-a]purin-9-one has a molecular weight of 383.41 g/mol, XLogP of 1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(4-methoxyphenyl)-5H-imidazo[1,2-a]purin-9-one is sourced from PubChem (CID 155525804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).