N-[9-[(2R,3R)-3-phenylselanyloxolan-2-yl]purin-6-yl]benzamide

C22H19N5O2Se — CID 10576087

IUPACN-[9-[(2R,3R)-3-phenylselanyloxolan-2-yl]purin-6-yl]benzamide
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1OCC[C@H]1[Se]c1ccccc1)c1ccccc1
InChIInChI=1S/C22H19N5O2Se/c28-21(15-7-3-1-4-8-15)26-19-18-20(24-13-23-19)27(14-25-18)22-17(11-12-29-22)30-16-9-5-2-6-10-16/h1-10,13-14,17,22H,11-12H2,(H,23,24,26,28)/t17-,22-/m1/s1
InChIKeyFDVAHMYEVGBKCW-VGOFRKELSA-N
MW464.39 g/mol
LogP2.82
Rot. Bonds5

About N-[9-[(2R,3R)-3-phenylselanyloxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R)-3-phenylselanyloxolan-2-yl]purin-6-yl]benzamide (PubChem CID 10576087) has the molecular formula C22H19N5O2Se and a molecular weight of 464.39 g/mol. Its IUPAC name is N-[9-[(2R,3R)-3-phenylselanyloxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3R)-3-phenylselanyloxolan-2-yl]purin-6-yl]benzamide
PubChem CID10576087
Molecular FormulaC22H19N5O2Se
Molecular Weight464.39 g/mol
Exact Mass465.07
IUPAC NameN-[9-[(2R,3R)-3-phenylselanyloxolan-2-yl]purin-6-yl]benzamide
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1OCC[C@H]1[Se]c1ccccc1)c1ccccc1
InChIInChI=1S/C22H19N5O2Se/c28-21(15-7-3-1-4-8-15)26-19-18-20(24-13-23-19)27(14-25-18)22-17(11-12-29-22)30-16-9-5-2-6-10-16/h1-10,13-14,17,22H,11-12H2,(H,23,24,26,28)/t17-,22-/m1/s1
InChIKeyFDVAHMYEVGBKCW-VGOFRKELSA-N
XLogP2.82
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R)-2-(6-benzamidopurin-9-yl)oxolan-3-yl] thiocyanate
CID 11079068
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 175295617
N-[9-[(1S,5R,7R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide
CID 169316311
[(2R,3S)-2-(6-benzamidopurin-9-yl)-4-oxooxolan-3-yl] benzoate
CID 71812556
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
N-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]purin-6-yl]benzamide
CID 10971004
N-[9-[(2R,3S)-3-ethoxy-4-methyloxetan-2-yl]purin-6-yl]benzamide
CID 126703595
N-[9-[(2R,3R,4R,5R)-5-ethyl-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 170290375
N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 127260547
N-[9-[(3R,4S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]purin-6-yl]benzamide
CID 178066679
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R)-3-phenylselanyloxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,3R)-3-phenylselanyloxolan-2-yl]purin-6-yl]benzamide (CID 10576087) is N-[9-[(2R,3R)-3-phenylselanyloxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3R)-3-phenylselanyloxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3R)-3-phenylselanyloxolan-2-yl]purin-6-yl]benzamide is O=C(Nc1ncnc2c1ncn2[C@@H]1OCC[C@H]1[Se]c1ccccc1)c1ccccc1.
What is the InChIKey of N-[9-[(2R,3R)-3-phenylselanyloxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is FDVAHMYEVGBKCW-VGOFRKELSA-N. The full InChI is InChI=1S/C22H19N5O2Se/c28-21(15-7-3-1-4-8-15)26-19-18-20(24-13-23-19)27(14-25-18)22-17(11-12-29-22)30-16-9-5-2-6-10-16/h1-10,13-14,17,22H,11-12H2,(H,23,24,26,28)/t17-,22-/m1/s1.
What are the key properties of N-[9-[(2R,3R)-3-phenylselanyloxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3R)-3-phenylselanyloxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 464.39 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R)-3-phenylselanyloxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 10576087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).