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

C21H23N5O6 — CID 511649

IUPAC[4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc(-c2cn3c(=O)c4ncn(COC(CO)CO)c4nc3[nH]2)cc1
InChIInChI=1S/C21H23N5O6/c1-12(2)20(30)32-14-5-3-13(4-6-14)16-7-26-19(29)17-18(24-21(26)23-16)25(10-22-17)11-31-15(8-27)9-28/h3-7,10,12,15,27-28H,8-9,11H2,1-2H3,(H,23,24)
InChIKeySGOJZMPTJKOFIM-UHFFFAOYSA-N
MW441.44 g/mol
LogP0.93
Rot. Bonds8

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

[4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate (PubChem CID 511649) has the molecular formula C21H23N5O6 and a molecular weight of 441.44 g/mol. Its IUPAC name is [4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate
PubChem CID511649
Molecular FormulaC21H23N5O6
Molecular Weight441.44 g/mol
Exact Mass441.16
IUPAC Name[4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc(-c2cn3c(=O)c4ncn(COC(CO)CO)c4nc3[nH]2)cc1
InChIInChI=1S/C21H23N5O6/c1-12(2)20(30)32-14-5-3-13(4-6-14)16-7-26-19(29)17-18(24-21(26)23-16)25(10-22-17)11-31-15(8-27)9-28/h3-7,10,12,15,27-28H,8-9,11H2,1-2H3,(H,23,24)
InChIKeySGOJZMPTJKOFIM-UHFFFAOYSA-N
XLogP0.93
TPSA143.97 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

8-(4-Carboxymethyloxy)phenyl-1,3-dipropylxanthine
CID 126079
5'-O-(bis(4-methoxyphenyl)benzyl)-2'-deoxy-N-(2-methyl-1-oxopropyl)guanosine
CID 135445746
[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate
CID 511648
[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate
CID 513847
[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate
CID 513848
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
[4-(1-Butyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetic acid
CID 10981207
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-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate?
The IUPAC name of [4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate (CID 511649) is [4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate?
The canonical SMILES for [4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate is CC(C)C(=O)Oc1ccc(-c2cn3c(=O)c4ncn(COC(CO)CO)c4nc3[nH]2)cc1.
What is the InChIKey of [4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate?
The InChIKey is SGOJZMPTJKOFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O6/c1-12(2)20(30)32-14-5-3-13(4-6-14)16-7-26-19(29)17-18(24-21(26)23-16)25(10-22-17)11-31-15(8-27)9-28/h3-7,10,12,15,27-28H,8-9,11H2,1-2H3,(H,23,24).
What are the key properties of [4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate?
[4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate has a molecular weight of 441.44 g/mol, XLogP of 0.93, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 511649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).