N-[2-benzamido-9-[1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl]oxyethyl]purin-6-yl]benzamide

C26H26N6O6 — CID 71196369

IUPACN-[2-benzamido-9-[1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl]oxyethyl]purin-6-yl]benzamide
SMILESCC(O[C@@]1(CO)COC[C@H]1O)n1cnc2c(NC(=O)c3ccccc3)nc(NC(=O)c3ccccc3)nc21
InChIInChI=1S/C26H26N6O6/c1-16(38-26(13-33)14-37-12-19(26)34)32-15-27-20-21(28-23(35)17-8-4-2-5-9-17)29-25(30-22(20)32)31-24(36)18-10-6-3-7-11-18/h2-11,15-16,19,33-34H,12-14H2,1H3,(H2,28,29,30,31,35,36)/t16?,19-,26+/m1/s1
InChIKeyYRELCZKPWOAHIS-JXKOIUGLSA-N
MW518.53 g/mol
LogP1.99
Rot. Bonds8

About N-[2-benzamido-9-[1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl]oxyethyl]purin-6-yl]benzamide

N-[2-benzamido-9-[1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl]oxyethyl]purin-6-yl]benzamide (PubChem CID 71196369) has the molecular formula C26H26N6O6 and a molecular weight of 518.53 g/mol. Its IUPAC name is N-[2-benzamido-9-[1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl]oxyethyl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[2-benzamido-9-[1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl]oxyethyl]purin-6-yl]benzamide
PubChem CID71196369
Molecular FormulaC26H26N6O6
Molecular Weight518.53 g/mol
Exact Mass518.19
IUPAC NameN-[2-benzamido-9-[1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl]oxyethyl]purin-6-yl]benzamide
SMILESCC(O[C@@]1(CO)COC[C@H]1O)n1cnc2c(NC(=O)c3ccccc3)nc(NC(=O)c3ccccc3)nc21
InChIInChI=1S/C26H26N6O6/c1-16(38-26(13-33)14-37-12-19(26)34)32-15-27-20-21(28-23(35)17-8-4-2-5-9-17)29-25(30-22(20)32)31-24(36)18-10-6-3-7-11-18/h2-11,15-16,19,33-34H,12-14H2,1H3,(H2,28,29,30,31,35,36)/t16?,19-,26+/m1/s1
InChIKeyYRELCZKPWOAHIS-JXKOIUGLSA-N
XLogP1.99
TPSA160.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.53
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[2-benzamido-9-[(2S,4S)-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 57269450
N-[2-benzamido-9-[(2R,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 175677832
N-[2-benzamido-9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 11400448
N-[2-benzamido-9-[2-[[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]purin-6-yl]benzamide
CID 122377010
N-[2-benzamido-7-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
CID 131965819
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-[(3R,4S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]purin-6-yl]benzamide
CID 178066679
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
N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 171699416
N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775
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-[6-methoxy-9-[3-(3-methoxypropyl)-5-methyloxolan-2-yl]purin-2-yl]benzamide
CID 137401718

Frequently Asked Questions

What is the IUPAC name of N-[2-benzamido-9-[1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl]oxyethyl]purin-6-yl]benzamide?
The IUPAC name of N-[2-benzamido-9-[1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl]oxyethyl]purin-6-yl]benzamide (CID 71196369) is N-[2-benzamido-9-[1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl]oxyethyl]purin-6-yl]benzamide.
What is the SMILES notation for N-[2-benzamido-9-[1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl]oxyethyl]purin-6-yl]benzamide?
The canonical SMILES for N-[2-benzamido-9-[1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl]oxyethyl]purin-6-yl]benzamide is CC(O[C@@]1(CO)COC[C@H]1O)n1cnc2c(NC(=O)c3ccccc3)nc(NC(=O)c3ccccc3)nc21.
What is the InChIKey of N-[2-benzamido-9-[1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl]oxyethyl]purin-6-yl]benzamide?
The InChIKey is YRELCZKPWOAHIS-JXKOIUGLSA-N. The full InChI is InChI=1S/C26H26N6O6/c1-16(38-26(13-33)14-37-12-19(26)34)32-15-27-20-21(28-23(35)17-8-4-2-5-9-17)29-25(30-22(20)32)31-24(36)18-10-6-3-7-11-18/h2-11,15-16,19,33-34H,12-14H2,1H3,(H2,28,29,30,31,35,36)/t16?,19-,26+/m1/s1.
What are the key properties of N-[2-benzamido-9-[1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl]oxyethyl]purin-6-yl]benzamide?
N-[2-benzamido-9-[1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl]oxyethyl]purin-6-yl]benzamide has a molecular weight of 518.53 g/mol, XLogP of 1.99, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-benzamido-9-[1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl]oxyethyl]purin-6-yl]benzamide is sourced from PubChem (CID 71196369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).