2-[2-chloro-8-methoxy-6-(pyrimidin-4-ylmethylamino)purin-9-yl]ethanol

C13H14ClN7O2 — CID 134480935

IUPAC2-[2-chloro-8-methoxy-6-(pyrimidin-4-ylmethylamino)purin-9-yl]ethanol
SMILESCOc1nc2c(NCc3ccncn3)nc(Cl)nc2n1CCO
InChIInChI=1S/C13H14ClN7O2/c1-23-13-18-9-10(16-6-8-2-3-15-7-17-8)19-12(14)20-11(9)21(13)4-5-22/h2-3,7,22H,4-6H2,1H3,(H,16,19,20)
InChIKeyMWTIUAIZVZSOKZ-UHFFFAOYSA-N
MW335.76 g/mol
LogP0.88
Rot. Bonds6

About 2-[2-chloro-8-methoxy-6-(pyrimidin-4-ylmethylamino)purin-9-yl]ethanol

2-[2-chloro-8-methoxy-6-(pyrimidin-4-ylmethylamino)purin-9-yl]ethanol (PubChem CID 134480935) has the molecular formula C13H14ClN7O2 and a molecular weight of 335.76 g/mol. Its IUPAC name is 2-[2-chloro-8-methoxy-6-(pyrimidin-4-ylmethylamino)purin-9-yl]ethanol.

Molecular Properties

Compound Name2-[2-chloro-8-methoxy-6-(pyrimidin-4-ylmethylamino)purin-9-yl]ethanol
PubChem CID134480935
Molecular FormulaC13H14ClN7O2
Molecular Weight335.76 g/mol
Exact Mass335.09
IUPAC Name2-[2-chloro-8-methoxy-6-(pyrimidin-4-ylmethylamino)purin-9-yl]ethanol
SMILESCOc1nc2c(NCc3ccncn3)nc(Cl)nc2n1CCO
InChIInChI=1S/C13H14ClN7O2/c1-23-13-18-9-10(16-6-8-2-3-15-7-17-8)19-12(14)20-11(9)21(13)4-5-22/h2-3,7,22H,4-6H2,1H3,(H,16,19,20)
InChIKeyMWTIUAIZVZSOKZ-UHFFFAOYSA-N
XLogP0.88
TPSA110.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.76
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-8-methoxy-6-(pyrimidin-4-ylmethylamino)purin-9-yl]ethanol?
The IUPAC name of 2-[2-chloro-8-methoxy-6-(pyrimidin-4-ylmethylamino)purin-9-yl]ethanol (CID 134480935) is 2-[2-chloro-8-methoxy-6-(pyrimidin-4-ylmethylamino)purin-9-yl]ethanol.
What is the SMILES notation for 2-[2-chloro-8-methoxy-6-(pyrimidin-4-ylmethylamino)purin-9-yl]ethanol?
The canonical SMILES for 2-[2-chloro-8-methoxy-6-(pyrimidin-4-ylmethylamino)purin-9-yl]ethanol is COc1nc2c(NCc3ccncn3)nc(Cl)nc2n1CCO.
What is the InChIKey of 2-[2-chloro-8-methoxy-6-(pyrimidin-4-ylmethylamino)purin-9-yl]ethanol?
The InChIKey is MWTIUAIZVZSOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN7O2/c1-23-13-18-9-10(16-6-8-2-3-15-7-17-8)19-12(14)20-11(9)21(13)4-5-22/h2-3,7,22H,4-6H2,1H3,(H,16,19,20).
What are the key properties of 2-[2-chloro-8-methoxy-6-(pyrimidin-4-ylmethylamino)purin-9-yl]ethanol?
2-[2-chloro-8-methoxy-6-(pyrimidin-4-ylmethylamino)purin-9-yl]ethanol has a molecular weight of 335.76 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-8-methoxy-6-(pyrimidin-4-ylmethylamino)purin-9-yl]ethanol is sourced from PubChem (CID 134480935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).