N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)hexanediamide

C24H28N8O6 — CID 91573459

About N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)hexanediamide

N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)hexanediamide (PubChem CID 91573459) has the molecular formula C24H28N8O6 and a molecular weight of 524.54 g/mol. Its IUPAC name is N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)hexanediamide.

Molecular Properties

• Compound Name: N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)hexanediamide
• PubChem CID: 91573459
• Molecular Formula: C24H28N8O6
• Molecular Weight: 524.54 g/mol
• Exact Mass: 524.21
• IUPAC Name: N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)hexanediamide
• SMILES: Nc1ncnc2c1ncn2C1OC(CNC(=O)CCCCC(=O)Nc2cccc3c(O)[nH]cc23)C(O)C1O
• InChI: InChI=1S/C24H28N8O6/c25-21-18-22(29-10-28-21)32(11-30-18)24-20(36)19(35)15(38-24)9-26-16(33)6-1-2-7-17(34)31-14-5-3-4-12-13(14)8-27-23(12)37/h3-5,8,10-11,15,19-20,24,27,35-37H,1-2,6-7,9H2,(H,26,33)(H,31,34)(H2,25,28,29)
• InChIKey: WDFYGTJFHJCZLL-UHFFFAOYSA-N
• XLogP: 0.53
• TPSA: 213.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	524.54
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)hexanediamide?

The IUPAC name of N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)hexanediamide (CID 91573459) is N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)hexanediamide.

What is the SMILES notation for N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)hexanediamide?

The canonical SMILES for N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)hexanediamide is Nc1ncnc2c1ncn2C1OC(CNC(=O)CCCCC(=O)Nc2cccc3c(O)[nH]cc23)C(O)C1O.

What is the InChIKey of N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)hexanediamide?

The InChIKey is WDFYGTJFHJCZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O6/c25-21-18-22(29-10-28-21)32(11-30-18)24-20(36)19(35)15(38-24)9-26-16(33)6-1-2-7-17(34)31-14-5-3-4-12-13(14)8-27-23(12)37/h3-5,8,10-11,15,19-20,24,27,35-37H,1-2,6-7,9H2,(H,26,33)(H,31,34)(H2,25,28,29).

What are the key properties of N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)hexanediamide?

N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)hexanediamide has a molecular weight of 524.54 g/mol, XLogP of 0.53, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)hexanediamide is sourced from PubChem (CID 91573459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).