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

C19H20N6O5 — CID 59509649

IUPACN-[9-[(1R,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methoxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
SMILESCON1C[C@]2(CO)O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H]1[C@@H]2O
InChIInChI=1S/C19H20N6O5/c1-29-25-7-19(8-26)14(27)13(25)18(30-19)24-10-22-12-15(20-9-21-16(12)24)23-17(28)11-5-3-2-4-6-11/h2-6,9-10,13-14,18,26-27H,7-8H2,1H3,(H,20,21,23,28)/t13-,14+,18-,19-/m1/s1
InChIKeyNKPQGJNNRWDZTG-GTYSZEQSSA-N
MW412.41 g/mol
LogP-0.05
Rot. Bonds5

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

N-[9-[(1R,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methoxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide (PubChem CID 59509649) has the molecular formula C19H20N6O5 and a molecular weight of 412.41 g/mol. Its IUPAC name is N-[9-[(1R,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methoxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(1R,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methoxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
PubChem CID59509649
Molecular FormulaC19H20N6O5
Molecular Weight412.41 g/mol
Exact Mass412.15
IUPAC NameN-[9-[(1R,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methoxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
SMILESCON1C[C@]2(CO)O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H]1[C@@H]2O
InChIInChI=1S/C19H20N6O5/c1-29-25-7-19(8-26)14(27)13(25)18(30-19)24-10-22-12-15(20-9-21-16(12)24)23-17(28)11-5-3-2-4-6-11/h2-6,9-10,13-14,18,26-27H,7-8H2,1H3,(H,20,21,23,28)/t13-,14+,18-,19-/m1/s1
InChIKeyNKPQGJNNRWDZTG-GTYSZEQSSA-N
XLogP-0.05
TPSA134.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[9-[(1R,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methoxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-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-[(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-[(1S,5R,7R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide
CID 169316311
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,4R)-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 175295617
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,3S)-3-ethoxy-4-methyloxetan-2-yl]purin-6-yl]benzamide
CID 126703595
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-[3-methoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 90911609

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1R,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methoxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(1R,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methoxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide (CID 59509649) is N-[9-[(1R,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methoxy-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)-7-hydroxy-1-(hydroxymethyl)-5-methoxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(1R,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methoxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide is CON1C[C@]2(CO)O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H]1[C@@H]2O.
What is the InChIKey of N-[9-[(1R,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methoxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?
The InChIKey is NKPQGJNNRWDZTG-GTYSZEQSSA-N. The full InChI is InChI=1S/C19H20N6O5/c1-29-25-7-19(8-26)14(27)13(25)18(30-19)24-10-22-12-15(20-9-21-16(12)24)23-17(28)11-5-3-2-4-6-11/h2-6,9-10,13-14,18,26-27H,7-8H2,1H3,(H,20,21,23,28)/t13-,14+,18-,19-/m1/s1.
What are the key properties of N-[9-[(1R,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methoxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?
N-[9-[(1R,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methoxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide has a molecular weight of 412.41 g/mol, XLogP of -0.05, 5 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)-7-hydroxy-1-(hydroxymethyl)-5-methoxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide is sourced from PubChem (CID 59509649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).