N-[9-[(1R,3R,4R,7S)-5-(2-fluoroethoxy)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide

C20H21FN6O5 — CID 59509727

IUPACN-[9-[(1R,3R,4R,7S)-5-(2-fluoroethoxy)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@@]2(CO)CN(OCCF)[C@@H]1[C@@H]2O)c1ccccc1
InChIInChI=1S/C20H21FN6O5/c21-6-7-31-27-8-20(9-28)15(29)14(27)19(32-20)26-11-24-13-16(22-10-23-17(13)26)25-18(30)12-4-2-1-3-5-12/h1-5,10-11,14-15,19,28-29H,6-9H2,(H,22,23,25,30)/t14-,15+,19-,20-/m1/s1
InChIKeyLYDARHRWXIKSKP-HRYATBACSA-N
MW444.42 g/mol
LogP0.28
Rot. Bonds7

About N-[9-[(1R,3R,4R,7S)-5-(2-fluoroethoxy)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide

N-[9-[(1R,3R,4R,7S)-5-(2-fluoroethoxy)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide (PubChem CID 59509727) has the molecular formula C20H21FN6O5 and a molecular weight of 444.42 g/mol. Its IUPAC name is N-[9-[(1R,3R,4R,7S)-5-(2-fluoroethoxy)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(1R,3R,4R,7S)-5-(2-fluoroethoxy)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
PubChem CID59509727
Molecular FormulaC20H21FN6O5
Molecular Weight444.42 g/mol
Exact Mass444.16
IUPAC NameN-[9-[(1R,3R,4R,7S)-5-(2-fluoroethoxy)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@@]2(CO)CN(OCCF)[C@@H]1[C@@H]2O)c1ccccc1
InChIInChI=1S/C20H21FN6O5/c21-6-7-31-27-8-20(9-28)15(29)14(27)19(32-20)26-11-24-13-16(22-10-23-17(13)26)25-18(30)12-4-2-1-3-5-12/h1-5,10-11,14-15,19,28-29H,6-9H2,(H,22,23,25,30)/t14-,15+,19-,20-/m1/s1
InChIKeyLYDARHRWXIKSKP-HRYATBACSA-N
XLogP0.28
TPSA134.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[9-[(1R,3R,4R,7S)-5-(2-fluoroethoxy)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(1R,3R,4R,7S)-5-(2-fluoroethoxy)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(1R,3R,4R,7S)-5-(2-fluoroethoxy)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide (CID 59509727) is N-[9-[(1R,3R,4R,7S)-5-(2-fluoroethoxy)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(1R,3R,4R,7S)-5-(2-fluoroethoxy)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(1R,3R,4R,7S)-5-(2-fluoroethoxy)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide is O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@@]2(CO)CN(OCCF)[C@@H]1[C@@H]2O)c1ccccc1.
What is the InChIKey of N-[9-[(1R,3R,4R,7S)-5-(2-fluoroethoxy)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?
The InChIKey is LYDARHRWXIKSKP-HRYATBACSA-N. The full InChI is InChI=1S/C20H21FN6O5/c21-6-7-31-27-8-20(9-28)15(29)14(27)19(32-20)26-11-24-13-16(22-10-23-17(13)26)25-18(30)12-4-2-1-3-5-12/h1-5,10-11,14-15,19,28-29H,6-9H2,(H,22,23,25,30)/t14-,15+,19-,20-/m1/s1.
What are the key properties of N-[9-[(1R,3R,4R,7S)-5-(2-fluoroethoxy)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?
N-[9-[(1R,3R,4R,7S)-5-(2-fluoroethoxy)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide has a molecular weight of 444.42 g/mol, XLogP of 0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(1R,3R,4R,7S)-5-(2-fluoroethoxy)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide is sourced from PubChem (CID 59509727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).