2-chloro-7-[2-(2,2-dideuteriomorpholin-4-yl)ethyl]-1H-purin-6-one

C11H14ClN5O2 — CID 162705449

IUPAC2-chloro-7-[2-(2,2-dideuteriomorpholin-4-yl)ethyl]-1H-purin-6-one
SMILES[2H]C1([2H])CN(CCn2cnc3nc(Cl)[nH]c(=O)c32)CCO1
InChIInChI=1S/C11H14ClN5O2/c12-11-14-9-8(10(18)15-11)17(7-13-9)2-1-16-3-5-19-6-4-16/h7H,1-6H2,(H,14,15,18)/i5D2
InChIKeyWDWRIFZJGZRENB-BFWBPSQCSA-N
MW285.73 g/mol
LogP0.11
Rot. Bonds3

About 2-chloro-7-[2-(2,2-dideuteriomorpholin-4-yl)ethyl]-1H-purin-6-one

2-chloro-7-[2-(2,2-dideuteriomorpholin-4-yl)ethyl]-1H-purin-6-one (PubChem CID 162705449) has the molecular formula C11H14ClN5O2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-chloro-7-[2-(2,2-dideuteriomorpholin-4-yl)ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-chloro-7-[2-(2,2-dideuteriomorpholin-4-yl)ethyl]-1H-purin-6-one
PubChem CID162705449
Molecular FormulaC11H14ClN5O2
Molecular Weight285.73 g/mol
Exact Mass285.10
IUPAC Name2-chloro-7-[2-(2,2-dideuteriomorpholin-4-yl)ethyl]-1H-purin-6-one
SMILES[2H]C1([2H])CN(CCn2cnc3nc(Cl)[nH]c(=O)c32)CCO1
InChIInChI=1S/C11H14ClN5O2/c12-11-14-9-8(10(18)15-11)17(7-13-9)2-1-16-3-5-19-6-4-16/h7H,1-6H2,(H,14,15,18)/i5D2
InChIKeyWDWRIFZJGZRENB-BFWBPSQCSA-N
XLogP0.11
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[2-(2,2-dideuteriomorpholin-4-yl)ethyl]-1H-purin-6-one?
The IUPAC name of 2-chloro-7-[2-(2,2-dideuteriomorpholin-4-yl)ethyl]-1H-purin-6-one (CID 162705449) is 2-chloro-7-[2-(2,2-dideuteriomorpholin-4-yl)ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-chloro-7-[2-(2,2-dideuteriomorpholin-4-yl)ethyl]-1H-purin-6-one?
The canonical SMILES for 2-chloro-7-[2-(2,2-dideuteriomorpholin-4-yl)ethyl]-1H-purin-6-one is [2H]C1([2H])CN(CCn2cnc3nc(Cl)[nH]c(=O)c32)CCO1.
What is the InChIKey of 2-chloro-7-[2-(2,2-dideuteriomorpholin-4-yl)ethyl]-1H-purin-6-one?
The InChIKey is WDWRIFZJGZRENB-BFWBPSQCSA-N. The full InChI is InChI=1S/C11H14ClN5O2/c12-11-14-9-8(10(18)15-11)17(7-13-9)2-1-16-3-5-19-6-4-16/h7H,1-6H2,(H,14,15,18)/i5D2.
What are the key properties of 2-chloro-7-[2-(2,2-dideuteriomorpholin-4-yl)ethyl]-1H-purin-6-one?
2-chloro-7-[2-(2,2-dideuteriomorpholin-4-yl)ethyl]-1H-purin-6-one has a molecular weight of 285.73 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[2-(2,2-dideuteriomorpholin-4-yl)ethyl]-1H-purin-6-one is sourced from PubChem (CID 162705449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).