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

C31H30N6O5 — CID 11050034

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

3-acetyl-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-naphthalen-1-ylethyl]amino]purin-9-yl]oxolan-3-yl]benzamide (PubChem CID 11050034) has the molecular formula C31H30N6O5 and a molecular weight of 566.62 g/mol. Its IUPAC name is 3-acetyl-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-naphthalen-1-ylethyl]amino]purin-9-yl]oxolan-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-acetyl-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-naphthalen-1-ylethyl]amino]purin-9-yl]oxolan-3-yl]benzamide
• PubChem CID: 11050034
• Molecular Formula: C31H30N6O5
• Molecular Weight: 566.62 g/mol
• Exact Mass: 566.23
• IUPAC Name: 3-acetyl-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-naphthalen-1-ylethyl]amino]purin-9-yl]oxolan-3-yl]benzamide
• SMILES: CC(=O)c1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(N[C@H](C)c4cccc5ccccc45)ncnc32)c1
• InChI: InChI=1S/C31H30N6O5/c1-17(22-12-6-8-19-7-3-4-11-23(19)22)35-28-26-29(33-15-32-28)37(16-34-26)31-25(27(40)24(14-38)42-31)36-30(41)21-10-5-9-20(13-21)18(2)39/h3-13,15-17,24-25,27,31,38,40H,14H2,1-2H3,(H,36,41)(H,32,33,35)/t17-,24-,25-,27-,31-/m1/s1
• InChIKey: BUCKIGPQSFOFHL-UHSJIPOHSA-N
• XLogP: 3.40
• TPSA: 151.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-acetyl-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-naphthalen-1-ylethyl]amino]purin-9-yl]oxolan-3-yl]benzamide (CID 11050034) is 3-acetyl-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-naphthalen-1-ylethyl]amino]purin-9-yl]oxolan-3-yl]benzamide.

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

The canonical SMILES for 3-acetyl-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-naphthalen-1-ylethyl]amino]purin-9-yl]oxolan-3-yl]benzamide is CC(=O)c1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(N[C@H](C)c4cccc5ccccc45)ncnc32)c1.

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

The InChIKey is BUCKIGPQSFOFHL-UHSJIPOHSA-N. The full InChI is InChI=1S/C31H30N6O5/c1-17(22-12-6-8-19-7-3-4-11-23(19)22)35-28-26-29(33-15-32-28)37(16-34-26)31-25(27(40)24(14-38)42-31)36-30(41)21-10-5-9-20(13-21)18(2)39/h3-13,15-17,24-25,27,31,38,40H,14H2,1-2H3,(H,36,41)(H,32,33,35)/t17-,24-,25-,27-,31-/m1/s1.

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

3-acetyl-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-naphthalen-1-ylethyl]amino]purin-9-yl]oxolan-3-yl]benzamide has a molecular weight of 566.62 g/mol, XLogP of 3.40, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1-naphthalen-1-ylethyl]amino]purin-9-yl]oxolan-3-yl]benzamide is sourced from PubChem (CID 11050034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).