5-[(6-chloropurin-9-yl)methoxy]-2-(hydroxymethyl)pyran-4-one

C12H9ClN4O4 — CID 59991912

IUPAC5-[(6-chloropurin-9-yl)methoxy]-2-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)occ1OCn1cnc2c(Cl)ncnc21
InChIInChI=1S/C12H9ClN4O4/c13-11-10-12(15-4-14-11)17(5-16-10)6-21-9-3-20-7(2-18)1-8(9)19/h1,3-5,18H,2,6H2
InChIKeyJQGKVJFHMLNDBH-UHFFFAOYSA-N
MW308.68 g/mol
LogP0.96
Rot. Bonds4

About 5-[(6-chloropurin-9-yl)methoxy]-2-(hydroxymethyl)pyran-4-one

5-[(6-chloropurin-9-yl)methoxy]-2-(hydroxymethyl)pyran-4-one (PubChem CID 59991912) has the molecular formula C12H9ClN4O4 and a molecular weight of 308.68 g/mol. Its IUPAC name is 5-[(6-chloropurin-9-yl)methoxy]-2-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name5-[(6-chloropurin-9-yl)methoxy]-2-(hydroxymethyl)pyran-4-one
PubChem CID59991912
Molecular FormulaC12H9ClN4O4
Molecular Weight308.68 g/mol
Exact Mass308.03
IUPAC Name5-[(6-chloropurin-9-yl)methoxy]-2-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)occ1OCn1cnc2c(Cl)ncnc21
InChIInChI=1S/C12H9ClN4O4/c13-11-10-12(15-4-14-11)17(5-16-10)6-21-9-3-20-7(2-18)1-8(9)19/h1,3-5,18H,2,6H2
InChIKeyJQGKVJFHMLNDBH-UHFFFAOYSA-N
XLogP0.96
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.68
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloropurin-9-yl)methoxy]-2-(hydroxymethyl)pyran-4-one?
The IUPAC name of 5-[(6-chloropurin-9-yl)methoxy]-2-(hydroxymethyl)pyran-4-one (CID 59991912) is 5-[(6-chloropurin-9-yl)methoxy]-2-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 5-[(6-chloropurin-9-yl)methoxy]-2-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 5-[(6-chloropurin-9-yl)methoxy]-2-(hydroxymethyl)pyran-4-one is O=c1cc(CO)occ1OCn1cnc2c(Cl)ncnc21.
What is the InChIKey of 5-[(6-chloropurin-9-yl)methoxy]-2-(hydroxymethyl)pyran-4-one?
The InChIKey is JQGKVJFHMLNDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O4/c13-11-10-12(15-4-14-11)17(5-16-10)6-21-9-3-20-7(2-18)1-8(9)19/h1,3-5,18H,2,6H2.
What are the key properties of 5-[(6-chloropurin-9-yl)methoxy]-2-(hydroxymethyl)pyran-4-one?
5-[(6-chloropurin-9-yl)methoxy]-2-(hydroxymethyl)pyran-4-one has a molecular weight of 308.68 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloropurin-9-yl)methoxy]-2-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 59991912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).