N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide

C24H20ClN5O5 — CID 135313862

IUPACN-benzoyl-N-[9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILESO=C(c1ccccc1)N(C(=O)c1ccccc1)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1Cl
InChIInChI=1S/C24H20ClN5O5/c25-17-19(32)16(11-31)35-24(17)29-13-28-18-20(29)26-12-27-21(18)30(22(33)14-7-3-1-4-8-14)23(34)15-9-5-2-6-10-15/h1-10,12-13,16-17,19,24,31-32H,11H2/t16-,17-,19-,24-/m1/s1
InChIKeyYNUHXJHUJYTZDZ-NRVVDZMSSA-N
MW493.91 g/mol
LogP2.17
Rot. Bonds5

About N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide

N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 135313862) has the molecular formula C24H20ClN5O5 and a molecular weight of 493.91 g/mol. Its IUPAC name is N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-benzoyl-N-[9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
PubChem CID135313862
Molecular FormulaC24H20ClN5O5
Molecular Weight493.91 g/mol
Exact Mass493.12
IUPAC NameN-benzoyl-N-[9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILESO=C(c1ccccc1)N(C(=O)c1ccccc1)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1Cl
InChIInChI=1S/C24H20ClN5O5/c25-17-19(32)16(11-31)35-24(17)29-13-28-18-20(29)26-12-27-21(18)30(22(33)14-7-3-1-4-8-14)23(34)15-9-5-2-6-10-15/h1-10,12-13,16-17,19,24,31-32H,11H2/t16-,17-,19-,24-/m1/s1
InChIKeyYNUHXJHUJYTZDZ-NRVVDZMSSA-N
XLogP2.17
TPSA130.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.91
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-4-benzoyloxy-5-[6-(dibenzoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 11479468
N-ethyl-N-[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 167387603
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]purin-9-yl]oxolane-3,4-diol
CID 71267798
N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-[decyl-(1,3-dioxoisoindol-2-yl)amino]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 54101084
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
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
(2R,3R,4S,5R)-2-[6-[benzyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11326199
(2R,3S,5R)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90084187
[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[(2R,3S,4R,5R)-5-[6-(dibenzoylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-phenylmethoxyoxan-2-yl]methyl acetate
CID 11967312
[(2R,3R,4R,5R)-2-[6-(N-carbamoylanilino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate
CID 154418774
2-(hydroxymethyl)-5-[6-[(E)-2-hydroxy-2-phenylethenyl]purin-9-yl]oxolane-3,4-diol
CID 135476744
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 174232695

Frequently Asked Questions

What is the IUPAC name of N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide (CID 135313862) is N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide is O=C(c1ccccc1)N(C(=O)c1ccccc1)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1Cl.
What is the InChIKey of N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is YNUHXJHUJYTZDZ-NRVVDZMSSA-N. The full InChI is InChI=1S/C24H20ClN5O5/c25-17-19(32)16(11-31)35-24(17)29-13-28-18-20(29)26-12-27-21(18)30(22(33)14-7-3-1-4-8-14)23(34)15-9-5-2-6-10-15/h1-10,12-13,16-17,19,24,31-32H,11H2/t16-,17-,19-,24-/m1/s1.
What are the key properties of N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 493.91 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 135313862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).