3-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-(5-bromothiophen-2-yl)-5H-imidazo[1,2-a]purin-9-one

C17H16BrN5O3S — CID 45272643

IUPAC3-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-(5-bromothiophen-2-yl)-5H-imidazo[1,2-a]purin-9-one
SMILESO=c1c2ncn(CC3(CO)CC3CO)c2nc2[nH]c(-c3ccc(Br)s3)cn12
InChIInChI=1S/C17H16BrN5O3S/c18-12-2-1-11(27-12)10-4-23-15(26)13-14(21-16(23)20-10)22(8-19-13)6-17(7-25)3-9(17)5-24/h1-2,4,8-9,24-25H,3,5-7H2,(H,20,21)
InChIKeyDALBHSZYGXVWEN-UHFFFAOYSA-N
MW450.32 g/mol
LogP1.85
Rot. Bonds5

About 3-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-(5-bromothiophen-2-yl)-5H-imidazo[1,2-a]purin-9-one

3-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-(5-bromothiophen-2-yl)-5H-imidazo[1,2-a]purin-9-one (PubChem CID 45272643) has the molecular formula C17H16BrN5O3S and a molecular weight of 450.32 g/mol. Its IUPAC name is 3-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-(5-bromothiophen-2-yl)-5H-imidazo[1,2-a]purin-9-one.

Molecular Properties

Compound Name3-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-(5-bromothiophen-2-yl)-5H-imidazo[1,2-a]purin-9-one
PubChem CID45272643
Molecular FormulaC17H16BrN5O3S
Molecular Weight450.32 g/mol
Exact Mass449.02
IUPAC Name3-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-(5-bromothiophen-2-yl)-5H-imidazo[1,2-a]purin-9-one
SMILESO=c1c2ncn(CC3(CO)CC3CO)c2nc2[nH]c(-c3ccc(Br)s3)cn12
InChIInChI=1S/C17H16BrN5O3S/c18-12-2-1-11(27-12)10-4-23-15(26)13-14(21-16(23)20-10)22(8-19-13)6-17(7-25)3-9(17)5-24/h1-2,4,8-9,24-25H,3,5-7H2,(H,20,21)
InChIKeyDALBHSZYGXVWEN-UHFFFAOYSA-N
XLogP1.85
TPSA108.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-(5-bromothiophen-2-yl)-5H-imidazo[1,2-a]purin-9-one?
The IUPAC name of 3-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-(5-bromothiophen-2-yl)-5H-imidazo[1,2-a]purin-9-one (CID 45272643) is 3-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-(5-bromothiophen-2-yl)-5H-imidazo[1,2-a]purin-9-one.
What is the SMILES notation for 3-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-(5-bromothiophen-2-yl)-5H-imidazo[1,2-a]purin-9-one?
The canonical SMILES for 3-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-(5-bromothiophen-2-yl)-5H-imidazo[1,2-a]purin-9-one is O=c1c2ncn(CC3(CO)CC3CO)c2nc2[nH]c(-c3ccc(Br)s3)cn12.
What is the InChIKey of 3-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-(5-bromothiophen-2-yl)-5H-imidazo[1,2-a]purin-9-one?
The InChIKey is DALBHSZYGXVWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O3S/c18-12-2-1-11(27-12)10-4-23-15(26)13-14(21-16(23)20-10)22(8-19-13)6-17(7-25)3-9(17)5-24/h1-2,4,8-9,24-25H,3,5-7H2,(H,20,21).
What are the key properties of 3-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-(5-bromothiophen-2-yl)-5H-imidazo[1,2-a]purin-9-one?
3-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-(5-bromothiophen-2-yl)-5H-imidazo[1,2-a]purin-9-one has a molecular weight of 450.32 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-(5-bromothiophen-2-yl)-5H-imidazo[1,2-a]purin-9-one is sourced from PubChem (CID 45272643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).