N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)propanediamide

C21H22N8O6 — CID 10167509

About N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)propanediamide

N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)propanediamide (PubChem CID 10167509) has the molecular formula C21H22N8O6 and a molecular weight of 482.46 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)propanediamide.

Molecular Properties

• Compound Name: N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)propanediamide
• PubChem CID: 10167509
• Molecular Formula: C21H22N8O6
• Molecular Weight: 482.46 g/mol
• Exact Mass: 482.17
• IUPAC Name: N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)propanediamide
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)CC(=O)Nc2cccc3c2CNC3=O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C21H22N8O6/c22-18-15-19(26-7-25-18)29(8-27-15)21-17(33)16(32)12(35-21)6-23-13(30)4-14(31)28-11-3-1-2-9-10(11)5-24-20(9)34/h1-3,7-8,12,16-17,21,32-33H,4-6H2,(H,23,30)(H,24,34)(H,28,31)(H2,22,25,26)/t12-,16-,17-,21-/m1/s1
• InChIKey: BJQIMLHZLUVEMV-AQZHONCQSA-N
• XLogP: -1.58
• TPSA: 206.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	482.46
LogP ≤ 5	-1.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)propanediamide?

The IUPAC name of N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)propanediamide (CID 10167509) is N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)propanediamide.

What is the SMILES notation for N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)propanediamide?

The canonical SMILES for N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)propanediamide is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)CC(=O)Nc2cccc3c2CNC3=O)[C@@H](O)[C@H]1O.

What is the InChIKey of N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)propanediamide?

The InChIKey is BJQIMLHZLUVEMV-AQZHONCQSA-N. The full InChI is InChI=1S/C21H22N8O6/c22-18-15-19(26-7-25-18)29(8-27-15)21-17(33)16(32)12(35-21)6-23-13(30)4-14(31)28-11-3-1-2-9-10(11)5-24-20(9)34/h1-3,7-8,12,16-17,21,32-33H,4-6H2,(H,23,30)(H,24,34)(H,28,31)(H2,22,25,26)/t12-,16-,17-,21-/m1/s1.

What are the key properties of N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)propanediamide?

N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)propanediamide has a molecular weight of 482.46 g/mol, XLogP of -1.58, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)propanediamide is sourced from PubChem (CID 10167509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).