2-chloro-9-pentan-3-yl-7H-purin-8-one

C10H13ClN4O — CID 58015786

IUPAC2-chloro-9-pentan-3-yl-7H-purin-8-one
SMILESCCC(CC)n1c(=O)[nH]c2cnc(Cl)nc21
InChIInChI=1S/C10H13ClN4O/c1-3-6(4-2)15-8-7(13-10(15)16)5-12-9(11)14-8/h5-6H,3-4H2,1-2H3,(H,13,16)
InChIKeySVETYNQVUITPHO-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.13
Rot. Bonds3

About 2-chloro-9-pentan-3-yl-7H-purin-8-one

2-chloro-9-pentan-3-yl-7H-purin-8-one (PubChem CID 58015786) has the molecular formula C10H13ClN4O and a molecular weight of 240.69 g/mol. Its IUPAC name is 2-chloro-9-pentan-3-yl-7H-purin-8-one.

Molecular Properties

Compound Name2-chloro-9-pentan-3-yl-7H-purin-8-one
PubChem CID58015786
Molecular FormulaC10H13ClN4O
Molecular Weight240.69 g/mol
Exact Mass240.08
IUPAC Name2-chloro-9-pentan-3-yl-7H-purin-8-one
SMILESCCC(CC)n1c(=O)[nH]c2cnc(Cl)nc21
InChIInChI=1S/C10H13ClN4O/c1-3-6(4-2)15-8-7(13-10(15)16)5-12-9(11)14-8/h5-6H,3-4H2,1-2H3,(H,13,16)
InChIKeySVETYNQVUITPHO-UHFFFAOYSA-N
XLogP2.13
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-pentan-3-yl-7H-purin-8-one?
The IUPAC name of 2-chloro-9-pentan-3-yl-7H-purin-8-one (CID 58015786) is 2-chloro-9-pentan-3-yl-7H-purin-8-one.
What is the SMILES notation for 2-chloro-9-pentan-3-yl-7H-purin-8-one?
The canonical SMILES for 2-chloro-9-pentan-3-yl-7H-purin-8-one is CCC(CC)n1c(=O)[nH]c2cnc(Cl)nc21.
What is the InChIKey of 2-chloro-9-pentan-3-yl-7H-purin-8-one?
The InChIKey is SVETYNQVUITPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O/c1-3-6(4-2)15-8-7(13-10(15)16)5-12-9(11)14-8/h5-6H,3-4H2,1-2H3,(H,13,16).
What are the key properties of 2-chloro-9-pentan-3-yl-7H-purin-8-one?
2-chloro-9-pentan-3-yl-7H-purin-8-one has a molecular weight of 240.69 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-pentan-3-yl-7H-purin-8-one is sourced from PubChem (CID 58015786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).