2-chloro-7-methyl-9-(2-oxaspiro[3.5]nonan-7-yl)purin-8-one

C14H17ClN4O2 — CID 156565107

IUPAC2-chloro-7-methyl-9-(2-oxaspiro[3.5]nonan-7-yl)purin-8-one
SMILESCn1c(=O)n(C2CCC3(CC2)COC3)c2nc(Cl)ncc21
InChIInChI=1S/C14H17ClN4O2/c1-18-10-6-16-12(15)17-11(10)19(13(18)20)9-2-4-14(5-3-9)7-21-8-14/h6,9H,2-5,7-8H2,1H3
InChIKeyMYLNILZTGBSQMR-UHFFFAOYSA-N
MW308.77 g/mol
LogP1.92
Rot. Bonds1

About 2-chloro-7-methyl-9-(2-oxaspiro[3.5]nonan-7-yl)purin-8-one

2-chloro-7-methyl-9-(2-oxaspiro[3.5]nonan-7-yl)purin-8-one (PubChem CID 156565107) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is 2-chloro-7-methyl-9-(2-oxaspiro[3.5]nonan-7-yl)purin-8-one.

Molecular Properties

Compound Name2-chloro-7-methyl-9-(2-oxaspiro[3.5]nonan-7-yl)purin-8-one
PubChem CID156565107
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC Name2-chloro-7-methyl-9-(2-oxaspiro[3.5]nonan-7-yl)purin-8-one
SMILESCn1c(=O)n(C2CCC3(CC2)COC3)c2nc(Cl)ncc21
InChIInChI=1S/C14H17ClN4O2/c1-18-10-6-16-12(15)17-11(10)19(13(18)20)9-2-4-14(5-3-9)7-21-8-14/h6,9H,2-5,7-8H2,1H3
InChIKeyMYLNILZTGBSQMR-UHFFFAOYSA-N
XLogP1.92
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-methyl-9-(2-oxaspiro[3.5]nonan-7-yl)purin-8-one?
The IUPAC name of 2-chloro-7-methyl-9-(2-oxaspiro[3.5]nonan-7-yl)purin-8-one (CID 156565107) is 2-chloro-7-methyl-9-(2-oxaspiro[3.5]nonan-7-yl)purin-8-one.
What is the SMILES notation for 2-chloro-7-methyl-9-(2-oxaspiro[3.5]nonan-7-yl)purin-8-one?
The canonical SMILES for 2-chloro-7-methyl-9-(2-oxaspiro[3.5]nonan-7-yl)purin-8-one is Cn1c(=O)n(C2CCC3(CC2)COC3)c2nc(Cl)ncc21.
What is the InChIKey of 2-chloro-7-methyl-9-(2-oxaspiro[3.5]nonan-7-yl)purin-8-one?
The InChIKey is MYLNILZTGBSQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-18-10-6-16-12(15)17-11(10)19(13(18)20)9-2-4-14(5-3-9)7-21-8-14/h6,9H,2-5,7-8H2,1H3.
What are the key properties of 2-chloro-7-methyl-9-(2-oxaspiro[3.5]nonan-7-yl)purin-8-one?
2-chloro-7-methyl-9-(2-oxaspiro[3.5]nonan-7-yl)purin-8-one has a molecular weight of 308.77 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methyl-9-(2-oxaspiro[3.5]nonan-7-yl)purin-8-one is sourced from PubChem (CID 156565107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).