4-hydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]benzamide

C28H26N6O5 — CID 11071465

About 4-hydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]benzamide

4-hydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]benzamide (PubChem CID 11071465) has the molecular formula C28H26N6O5 and a molecular weight of 526.55 g/mol. Its IUPAC name is 4-hydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-hydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]benzamide
• PubChem CID: 11071465
• Molecular Formula: C28H26N6O5
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.20
• IUPAC Name: 4-hydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]benzamide
• SMILES: O=C(N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCc3cccc4ccccc34)ncnc21)c1ccc(O)cc1
• InChI: InChI=1S/C28H26N6O5/c35-13-21-24(37)22(33-27(38)17-8-10-19(36)11-9-17)28(39-21)34-15-32-23-25(30-14-31-26(23)34)29-12-18-6-3-5-16-4-1-2-7-20(16)18/h1-11,14-15,21-22,24,28,35-37H,12-13H2,(H,33,38)(H,29,30,31)/t21-,22-,24-,28-/m1/s1
• InChIKey: JSJPDEFKHRJWCN-XABBOIKWSA-N
• XLogP: 2.35
• TPSA: 154.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.55
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]benzamide?

The IUPAC name of 4-hydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]benzamide (CID 11071465) is 4-hydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]benzamide.

What is the SMILES notation for 4-hydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]benzamide?

The canonical SMILES for 4-hydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]benzamide is O=C(N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCc3cccc4ccccc34)ncnc21)c1ccc(O)cc1.

What is the InChIKey of 4-hydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]benzamide?

The InChIKey is JSJPDEFKHRJWCN-XABBOIKWSA-N. The full InChI is InChI=1S/C28H26N6O5/c35-13-21-24(37)22(33-27(38)17-8-10-19(36)11-9-17)28(39-21)34-15-32-23-25(30-14-31-26(23)34)29-12-18-6-3-5-16-4-1-2-7-20(16)18/h1-11,14-15,21-22,24,28,35-37H,12-13H2,(H,33,38)(H,29,30,31)/t21-,22-,24-,28-/m1/s1.

What are the key properties of 4-hydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]benzamide?

4-hydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]benzamide has a molecular weight of 526.55 g/mol, XLogP of 2.35, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]benzamide is sourced from PubChem (CID 11071465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).