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

C21H23N5O6 — CID 127260547

IUPACN-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]oxyoxolan-2-yl]purin-6-yl]benzamide
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[C@@H]1CCCO1)c1ccccc1
InChIInChI=1S/C21H23N5O6/c27-9-13-16(28)17(32-14-7-4-8-30-14)21(31-13)26-11-24-15-18(22-10-23-19(15)26)25-20(29)12-5-2-1-3-6-12/h1-3,5-6,10-11,13-14,16-17,21,27-28H,4,7-9H2,(H,22,23,25,29)/t13-,14-,16-,17-,21-/m1/s1
InChIKeyZRZDUSWIRNOLIF-UAYHHJIBSA-N
MW441.44 g/mol
LogP0.85
Rot. Bonds6

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

N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]oxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 127260547) has the molecular formula C21H23N5O6 and a molecular weight of 441.44 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]oxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]oxyoxolan-2-yl]purin-6-yl]benzamide
PubChem CID127260547
Molecular FormulaC21H23N5O6
Molecular Weight441.44 g/mol
Exact Mass441.16
IUPAC NameN-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]oxyoxolan-2-yl]purin-6-yl]benzamide
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[C@@H]1CCCO1)c1ccccc1
InChIInChI=1S/C21H23N5O6/c27-9-13-16(28)17(32-14-7-4-8-30-14)21(31-13)26-11-24-15-18(22-10-23-19(15)26)25-20(29)12-5-2-1-3-6-12/h1-3,5-6,10-11,13-14,16-17,21,27-28H,4,7-9H2,(H,22,23,25,29)/t13-,14-,16-,17-,21-/m1/s1
InChIKeyZRZDUSWIRNOLIF-UAYHHJIBSA-N
XLogP0.85
TPSA140.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]oxyoxolan-2-yl]purin-6-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775
N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 171699416
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-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 13009043
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 174232695
N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 66650745
N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 163478876
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309
N-[9-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[2-oxo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethoxy]oxolan-2-yl]purin-6-yl]benzamide
CID 118653409
N-[9-[(3R,4R)-4-hydroxy-5-(hydroxymethyl)-3-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxymethoxy]oxolan-2-yl]purin-6-yl]benzamide
CID 146322699
N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(6-tritylsulfanylhexoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 15382593

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]oxyoxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]oxyoxolan-2-yl]purin-6-yl]benzamide (CID 127260547) is N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]oxyoxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]oxyoxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]oxyoxolan-2-yl]purin-6-yl]benzamide is O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[C@@H]1CCCO1)c1ccccc1.
What is the InChIKey of N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]oxyoxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is ZRZDUSWIRNOLIF-UAYHHJIBSA-N. The full InChI is InChI=1S/C21H23N5O6/c27-9-13-16(28)17(32-14-7-4-8-30-14)21(31-13)26-11-24-15-18(22-10-23-19(15)26)25-20(29)12-5-2-1-3-6-12/h1-3,5-6,10-11,13-14,16-17,21,27-28H,4,7-9H2,(H,22,23,25,29)/t13-,14-,16-,17-,21-/m1/s1.
What are the key properties of N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]oxyoxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]oxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 441.44 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]oxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 127260547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).