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

C19H19N5O6 — CID 513854

IUPAC[4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2cn3c(=O)c4ncn(COC(CO)CO)c4nc3[nH]2)cc1
InChIInChI=1S/C19H19N5O6/c1-11(27)30-13-4-2-12(3-5-13)15-6-24-18(28)16-17(22-19(24)21-15)23(9-20-16)10-29-14(7-25)8-26/h2-6,9,14,25-26H,7-8,10H2,1H3,(H,21,22)
InChIKeyFXSYTBQGIPMBDC-UHFFFAOYSA-N
MW413.39 g/mol
LogP0.29
Rot. Bonds7

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

[4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate (PubChem CID 513854) has the molecular formula C19H19N5O6 and a molecular weight of 413.39 g/mol. Its IUPAC name is [4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate
PubChem CID513854
Molecular FormulaC19H19N5O6
Molecular Weight413.39 g/mol
Exact Mass413.13
IUPAC Name[4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2cn3c(=O)c4ncn(COC(CO)CO)c4nc3[nH]2)cc1
InChIInChI=1S/C19H19N5O6/c1-11(27)30-13-4-2-12(3-5-13)15-6-24-18(28)16-17(22-19(24)21-15)23(9-20-16)10-29-14(7-25)8-26/h2-6,9,14,25-26H,7-8,10H2,1H3,(H,21,22)
InChIKeyFXSYTBQGIPMBDC-UHFFFAOYSA-N
XLogP0.29
TPSA143.97 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 50.29
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
[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
[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] phenyl carbonate
CID 513855
3-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one
CID 513856
Xanthin, 1,3-diallyl-8-[4-carboxymethoxypheny]-
CID 541903
Methyl 5-(benzylcarbamoyl)-3-(2-hydroxy-3-phenoxypropyl)imidazole-4-carboxylate
CID 665038
[4-(1-Butyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetic acid
CID 10981207

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] acetate?
The IUPAC name of [4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate (CID 513854) is [4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate.
What is the SMILES notation for [4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate?
The canonical SMILES for [4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate is CC(=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] acetate?
The InChIKey is FXSYTBQGIPMBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O6/c1-11(27)30-13-4-2-12(3-5-13)15-6-24-18(28)16-17(22-19(24)21-15)23(9-20-16)10-29-14(7-25)8-26/h2-6,9,14,25-26H,7-8,10H2,1H3,(H,21,22).
What are the key properties of [4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate?
[4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate has a molecular weight of 413.39 g/mol, XLogP of 0.29, 7 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] acetate is sourced from PubChem (CID 513854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).