3-(1,3-dihydroxypropan-2-yloxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one

C17H17N5O5 — CID 513856

IUPAC3-(1,3-dihydroxypropan-2-yloxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one
SMILESO=c1c2ncn(COC(CO)CO)c2nc2[nH]c(-c3ccc(O)cc3)cn12
InChIInChI=1S/C17H17N5O5/c23-6-12(7-24)27-9-21-8-18-14-15(21)20-17-19-13(5-22(17)16(14)26)10-1-3-11(25)4-2-10/h1-5,8,12,23-25H,6-7,9H2,(H,19,20)
InChIKeyOHVVZBBBUCJVPW-UHFFFAOYSA-N
MW371.35 g/mol
LogP0.07
Rot. Bonds6

About 3-(1,3-dihydroxypropan-2-yloxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one

3-(1,3-dihydroxypropan-2-yloxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one (PubChem CID 513856) has the molecular formula C17H17N5O5 and a molecular weight of 371.35 g/mol. Its IUPAC name is 3-(1,3-dihydroxypropan-2-yloxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one.

Molecular Properties

Compound Name3-(1,3-dihydroxypropan-2-yloxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one
PubChem CID513856
Molecular FormulaC17H17N5O5
Molecular Weight371.35 g/mol
Exact Mass371.12
IUPAC Name3-(1,3-dihydroxypropan-2-yloxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one
SMILESO=c1c2ncn(COC(CO)CO)c2nc2[nH]c(-c3ccc(O)cc3)cn12
InChIInChI=1S/C17H17N5O5/c23-6-12(7-24)27-9-21-8-18-14-15(21)20-17-19-13(5-22(17)16(14)26)10-1-3-11(25)4-2-10/h1-5,8,12,23-25H,6-7,9H2,(H,19,20)
InChIKeyOHVVZBBBUCJVPW-UHFFFAOYSA-N
XLogP0.07
TPSA137.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroxypropan-2-yloxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one?
The IUPAC name of 3-(1,3-dihydroxypropan-2-yloxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one (CID 513856) is 3-(1,3-dihydroxypropan-2-yloxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one.
What is the SMILES notation for 3-(1,3-dihydroxypropan-2-yloxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one?
The canonical SMILES for 3-(1,3-dihydroxypropan-2-yloxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one is O=c1c2ncn(COC(CO)CO)c2nc2[nH]c(-c3ccc(O)cc3)cn12.
What is the InChIKey of 3-(1,3-dihydroxypropan-2-yloxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one?
The InChIKey is OHVVZBBBUCJVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O5/c23-6-12(7-24)27-9-21-8-18-14-15(21)20-17-19-13(5-22(17)16(14)26)10-1-3-11(25)4-2-10/h1-5,8,12,23-25H,6-7,9H2,(H,19,20).
What are the key properties of 3-(1,3-dihydroxypropan-2-yloxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one?
3-(1,3-dihydroxypropan-2-yloxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one has a molecular weight of 371.35 g/mol, XLogP of 0.07, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroxypropan-2-yloxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one is sourced from PubChem (CID 513856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).