2,6-dichloro-9-[(1R,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]-7-propan-2-ylpurin-8-one

C13H14Cl2N4O2 — CID 176593793

IUPAC2,6-dichloro-9-[(1R,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]-7-propan-2-ylpurin-8-one
SMILESCC(C)n1c(=O)n([C@@]23COC[C@@H]2C3)c2nc(Cl)nc(Cl)c21
InChIInChI=1S/C13H14Cl2N4O2/c1-6(2)18-8-9(14)16-11(15)17-10(8)19(12(18)20)13-3-7(13)4-21-5-13/h6-7H,3-5H2,1-2H3/t7-,13-/m0/s1
InChIKeyLPOQERPVQNZVCK-CPFSXVBKSA-N
MW329.19 g/mol
LogP2.23
Rot. Bonds2

About 2,6-dichloro-9-[(1R,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]-7-propan-2-ylpurin-8-one

2,6-dichloro-9-[(1R,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]-7-propan-2-ylpurin-8-one (PubChem CID 176593793) has the molecular formula C13H14Cl2N4O2 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2,6-dichloro-9-[(1R,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]-7-propan-2-ylpurin-8-one.

Molecular Properties

Compound Name2,6-dichloro-9-[(1R,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]-7-propan-2-ylpurin-8-one
PubChem CID176593793
Molecular FormulaC13H14Cl2N4O2
Molecular Weight329.19 g/mol
Exact Mass328.05
IUPAC Name2,6-dichloro-9-[(1R,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]-7-propan-2-ylpurin-8-one
SMILESCC(C)n1c(=O)n([C@@]23COC[C@@H]2C3)c2nc(Cl)nc(Cl)c21
InChIInChI=1S/C13H14Cl2N4O2/c1-6(2)18-8-9(14)16-11(15)17-10(8)19(12(18)20)13-3-7(13)4-21-5-13/h6-7H,3-5H2,1-2H3/t7-,13-/m0/s1
InChIKeyLPOQERPVQNZVCK-CPFSXVBKSA-N
XLogP2.23
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,6-dichloro-9-[(1R,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]-7-propan-2-ylpurin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-9-[(1R,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]-7-propan-2-ylpurin-8-one?
The IUPAC name of 2,6-dichloro-9-[(1R,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]-7-propan-2-ylpurin-8-one (CID 176593793) is 2,6-dichloro-9-[(1R,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]-7-propan-2-ylpurin-8-one.
What is the SMILES notation for 2,6-dichloro-9-[(1R,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]-7-propan-2-ylpurin-8-one?
The canonical SMILES for 2,6-dichloro-9-[(1R,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]-7-propan-2-ylpurin-8-one is CC(C)n1c(=O)n([C@@]23COC[C@@H]2C3)c2nc(Cl)nc(Cl)c21.
What is the InChIKey of 2,6-dichloro-9-[(1R,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]-7-propan-2-ylpurin-8-one?
The InChIKey is LPOQERPVQNZVCK-CPFSXVBKSA-N. The full InChI is InChI=1S/C13H14Cl2N4O2/c1-6(2)18-8-9(14)16-11(15)17-10(8)19(12(18)20)13-3-7(13)4-21-5-13/h6-7H,3-5H2,1-2H3/t7-,13-/m0/s1.
What are the key properties of 2,6-dichloro-9-[(1R,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]-7-propan-2-ylpurin-8-one?
2,6-dichloro-9-[(1R,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]-7-propan-2-ylpurin-8-one has a molecular weight of 329.19 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-9-[(1R,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]-7-propan-2-ylpurin-8-one is sourced from PubChem (CID 176593793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).