4-[2-(2-chloro-6-methoxypurin-7-yl)ethyl]-3,3,5,5-tetradeuteriomorpholine

C12H16ClN5O2 — CID 162705418

IUPAC4-[2-(2-chloro-6-methoxypurin-7-yl)ethyl]-3,3,5,5-tetradeuteriomorpholine
SMILES[2H]C1([2H])COCC([2H])([2H])N1CCn1cnc2nc(Cl)nc(OC)c21
InChIInChI=1S/C12H16ClN5O2/c1-19-11-9-10(15-12(13)16-11)14-8-18(9)3-2-17-4-6-20-7-5-17/h8H,2-7H2,1H3/i4D2,5D2
InChIKeyZZKSJEJXNYVDQS-CQOLUAMGSA-N
MW301.77 g/mol
LogP0.82
Rot. Bonds4

About 4-[2-(2-chloro-6-methoxypurin-7-yl)ethyl]-3,3,5,5-tetradeuteriomorpholine

4-[2-(2-chloro-6-methoxypurin-7-yl)ethyl]-3,3,5,5-tetradeuteriomorpholine (PubChem CID 162705418) has the molecular formula C12H16ClN5O2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 4-[2-(2-chloro-6-methoxypurin-7-yl)ethyl]-3,3,5,5-tetradeuteriomorpholine.

Molecular Properties

Compound Name4-[2-(2-chloro-6-methoxypurin-7-yl)ethyl]-3,3,5,5-tetradeuteriomorpholine
PubChem CID162705418
Molecular FormulaC12H16ClN5O2
Molecular Weight301.77 g/mol
Exact Mass301.12
IUPAC Name4-[2-(2-chloro-6-methoxypurin-7-yl)ethyl]-3,3,5,5-tetradeuteriomorpholine
SMILES[2H]C1([2H])COCC([2H])([2H])N1CCn1cnc2nc(Cl)nc(OC)c21
InChIInChI=1S/C12H16ClN5O2/c1-19-11-9-10(15-12(13)16-11)14-8-18(9)3-2-17-4-6-20-7-5-17/h8H,2-7H2,1H3/i4D2,5D2
InChIKeyZZKSJEJXNYVDQS-CQOLUAMGSA-N
XLogP0.82
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloro-6-methoxypurin-7-yl)ethyl]-3,3,5,5-tetradeuteriomorpholine?
The IUPAC name of 4-[2-(2-chloro-6-methoxypurin-7-yl)ethyl]-3,3,5,5-tetradeuteriomorpholine (CID 162705418) is 4-[2-(2-chloro-6-methoxypurin-7-yl)ethyl]-3,3,5,5-tetradeuteriomorpholine.
What is the SMILES notation for 4-[2-(2-chloro-6-methoxypurin-7-yl)ethyl]-3,3,5,5-tetradeuteriomorpholine?
The canonical SMILES for 4-[2-(2-chloro-6-methoxypurin-7-yl)ethyl]-3,3,5,5-tetradeuteriomorpholine is [2H]C1([2H])COCC([2H])([2H])N1CCn1cnc2nc(Cl)nc(OC)c21.
What is the InChIKey of 4-[2-(2-chloro-6-methoxypurin-7-yl)ethyl]-3,3,5,5-tetradeuteriomorpholine?
The InChIKey is ZZKSJEJXNYVDQS-CQOLUAMGSA-N. The full InChI is InChI=1S/C12H16ClN5O2/c1-19-11-9-10(15-12(13)16-11)14-8-18(9)3-2-17-4-6-20-7-5-17/h8H,2-7H2,1H3/i4D2,5D2.
What are the key properties of 4-[2-(2-chloro-6-methoxypurin-7-yl)ethyl]-3,3,5,5-tetradeuteriomorpholine?
4-[2-(2-chloro-6-methoxypurin-7-yl)ethyl]-3,3,5,5-tetradeuteriomorpholine has a molecular weight of 301.77 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloro-6-methoxypurin-7-yl)ethyl]-3,3,5,5-tetradeuteriomorpholine is sourced from PubChem (CID 162705418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).