[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate

C23H19N5O6 — CID 513848

IUPAC[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate
SMILESO=C(Oc1ccccc1)Oc1ccc(-c2cn3c(=O)c4ncn(COCCO)c4nc3[nH]2)cc1
InChIInChI=1S/C23H19N5O6/c29-10-11-32-14-27-13-24-19-20(27)26-22-25-18(12-28(22)21(19)30)15-6-8-17(9-7-15)34-23(31)33-16-4-2-1-3-5-16/h1-9,12-13,29H,10-11,14H2,(H,25,26)
InChIKeyPAGQHFVMHVRROW-UHFFFAOYSA-N
MW461.43 g/mol
LogP2.58
Rot. Bonds7

About [4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate

[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate (PubChem CID 513848) has the molecular formula C23H19N5O6 and a molecular weight of 461.43 g/mol. Its IUPAC name is [4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate.

Molecular Properties

Compound Name[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate
PubChem CID513848
Molecular FormulaC23H19N5O6
Molecular Weight461.43 g/mol
Exact Mass461.13
IUPAC Name[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate
SMILESO=C(Oc1ccccc1)Oc1ccc(-c2cn3c(=O)c4ncn(COCCO)c4nc3[nH]2)cc1
InChIInChI=1S/C23H19N5O6/c29-10-11-32-14-27-13-24-19-20(27)26-22-25-18(12-28(22)21(19)30)15-6-8-17(9-7-15)34-23(31)33-16-4-2-1-3-5-16/h1-9,12-13,29H,10-11,14H2,(H,25,26)
InChIKeyPAGQHFVMHVRROW-UHFFFAOYSA-N
XLogP2.58
TPSA132.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

8-[(4-Methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 662644
[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate
CID 511648
[4-[3-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate
CID 511649
[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate
CID 513847
3-(2-hydroxyethoxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one
CID 513849
phenyl N-[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl]carbamate
CID 513852
[4-[3-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate
CID 513854
[4-[3-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate
CID 513855
3-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one
CID 513856
8-[(1,3-benzodioxol-5-ylmethyl)amino]-7-benzyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 657477
7-benzyl-8-((4-methoxybenzyl)amino)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 1389133
8-[(2-hydroxyethyl)amino]-7-(4-methoxybenzyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 4526925

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate?
The IUPAC name of [4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate (CID 513848) is [4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate.
What is the SMILES notation for [4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate?
The canonical SMILES for [4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate is O=C(Oc1ccccc1)Oc1ccc(-c2cn3c(=O)c4ncn(COCCO)c4nc3[nH]2)cc1.
What is the InChIKey of [4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate?
The InChIKey is PAGQHFVMHVRROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O6/c29-10-11-32-14-27-13-24-19-20(27)26-22-25-18(12-28(22)21(19)30)15-6-8-17(9-7-15)34-23(31)33-16-4-2-1-3-5-16/h1-9,12-13,29H,10-11,14H2,(H,25,26).
What are the key properties of [4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate?
[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate has a molecular weight of 461.43 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate is sourced from PubChem (CID 513848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).