(9-oxo-1,5,6,7-tetrahydroimidazo[1,2-a]purin-7-yl) acetate

C9H9N5O3 — CID 136845144

IUPAC(9-oxo-1,5,6,7-tetrahydroimidazo[1,2-a]purin-7-yl) acetate
SMILESCC(=O)OC1CNc2nc3nc[nH]c3c(=O)n21
InChIInChI=1S/C9H9N5O3/c1-4(15)17-5-2-10-9-13-7-6(11-3-12-7)8(16)14(5)9/h3,5H,2H2,1H3,(H,10,13)(H,11,12)
InChIKeyISXUVCDMHJXLAO-UHFFFAOYSA-N
MW235.20 g/mol
LogP-0.39
Rot. Bonds1

About (9-oxo-1,5,6,7-tetrahydroimidazo[1,2-a]purin-7-yl) acetate

(9-oxo-1,5,6,7-tetrahydroimidazo[1,2-a]purin-7-yl) acetate (PubChem CID 136845144) has the molecular formula C9H9N5O3 and a molecular weight of 235.20 g/mol. Its IUPAC name is (9-oxo-1,5,6,7-tetrahydroimidazo[1,2-a]purin-7-yl) acetate.

Molecular Properties

Compound Name(9-oxo-1,5,6,7-tetrahydroimidazo[1,2-a]purin-7-yl) acetate
PubChem CID136845144
Molecular FormulaC9H9N5O3
Molecular Weight235.20 g/mol
Exact Mass235.07
IUPAC Name(9-oxo-1,5,6,7-tetrahydroimidazo[1,2-a]purin-7-yl) acetate
SMILESCC(=O)OC1CNc2nc3nc[nH]c3c(=O)n21
InChIInChI=1S/C9H9N5O3/c1-4(15)17-5-2-10-9-13-7-6(11-3-12-7)8(16)14(5)9/h3,5H,2H2,1H3,(H,10,13)(H,11,12)
InChIKeyISXUVCDMHJXLAO-UHFFFAOYSA-N
XLogP-0.39
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(6R,7R)-6,7-dihydroxy-6-methyl-5,7-dihydro-1H-imidazo[1,2-a]purin-9-one
CID 136774430
2-amino-1-chloro-7H-purin-6-one;ethyl acetate
CID 87238739
2-amino-1-cyclopentyl-7H-purin-6-one
CID 71283680
1-amino-2-(2-methylpropanoyl)-7H-purin-6-one
CID 151465206
1-acetyl-2-amino-7H-purin-6-one;pyrrolidin-2-one
CID 19757652
bis(2-amino-1-hydroxy-7H-purin-6-one);hydrate
CID 67908400
1-oxido-7H-purin-6-one
CID 71438070
1-acetyl-3,7-dihydropurine-2,6-dione
CID 67716532
1,2-diamino-7H-purin-6-one
CID 15628862
2-amino-1-ethoxy-7H-purin-6-one
CID 174590702
2-amino-1-ethyl-7H-purin-6-one
CID 18378033
2-methyl-1,7-dihydropurin-6-one
CID 135449674

Frequently Asked Questions

What is the IUPAC name of (9-oxo-1,5,6,7-tetrahydroimidazo[1,2-a]purin-7-yl) acetate?
The IUPAC name of (9-oxo-1,5,6,7-tetrahydroimidazo[1,2-a]purin-7-yl) acetate (CID 136845144) is (9-oxo-1,5,6,7-tetrahydroimidazo[1,2-a]purin-7-yl) acetate.
What is the SMILES notation for (9-oxo-1,5,6,7-tetrahydroimidazo[1,2-a]purin-7-yl) acetate?
The canonical SMILES for (9-oxo-1,5,6,7-tetrahydroimidazo[1,2-a]purin-7-yl) acetate is CC(=O)OC1CNc2nc3nc[nH]c3c(=O)n21.
What is the InChIKey of (9-oxo-1,5,6,7-tetrahydroimidazo[1,2-a]purin-7-yl) acetate?
The InChIKey is ISXUVCDMHJXLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O3/c1-4(15)17-5-2-10-9-13-7-6(11-3-12-7)8(16)14(5)9/h3,5H,2H2,1H3,(H,10,13)(H,11,12).
What are the key properties of (9-oxo-1,5,6,7-tetrahydroimidazo[1,2-a]purin-7-yl) acetate?
(9-oxo-1,5,6,7-tetrahydroimidazo[1,2-a]purin-7-yl) acetate has a molecular weight of 235.20 g/mol, XLogP of -0.39, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9-oxo-1,5,6,7-tetrahydroimidazo[1,2-a]purin-7-yl) acetate is sourced from PubChem (CID 136845144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).