N-[9-[(3aR,4R,6R,6aR)-6-[[1-[3-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxypropyl]triazol-4-yl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide

C36H41N13O9 — CID 24766815

About N-[9-[(3aR,4R,6R,6aR)-6-[[1-[3-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxypropyl]triazol-4-yl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide

N-[9-[(3aR,4R,6R,6aR)-6-[[1-[3-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxypropyl]triazol-4-yl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide (PubChem CID 24766815) has the molecular formula C36H41N13O9 and a molecular weight of 799.81 g/mol. Its IUPAC name is N-[9-[(3aR,4R,6R,6aR)-6-[[1-[3-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxypropyl]triazol-4-yl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(3aR,4R,6R,6aR)-6-[[1-[3-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxypropyl]triazol-4-yl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
• PubChem CID: 24766815
• Molecular Formula: C36H41N13O9
• Molecular Weight: 799.81 g/mol
• Exact Mass: 799.32
• IUPAC Name: N-[9-[(3aR,4R,6R,6aR)-6-[[1-[3-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxypropyl]triazol-4-yl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](COCc1cn(CCCO[C@@H]3[C@H](O)[C@@H](CO)O[C@H]3n3cnc4c(N)ncnc43)nn1)O[C@H]2n1cnc2c(NC(=O)c3ccccc3)ncnc21
• InChI: InChI=1S/C36H41N13O9/c1-36(2)57-26-22(56-35(28(26)58-36)49-18-43-24-30(39-16-41-32(24)49)44-33(52)19-7-4-3-5-8-19)14-53-13-20-11-47(46-45-20)9-6-10-54-27-25(51)21(12-50)55-34(27)48-17-42-23-29(37)38-15-40-31(23)48/h3-5,7-8,11,15-18,21-22,25-28,34-35,50-51H,6,9-10,12-14H2,1-2H3,(H2,37,38,40)(H,39,41,44,52)/t21-,22-,25-,26-,27-,28-,34-,35-/m1/s1
• InChIKey: WATHPRPJTWRBJN-NTVJCLFYSA-N
• XLogP: 0.75
• TPSA: 268.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.81
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(3aR,4R,6R,6aR)-6-[[1-[3-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxypropyl]triazol-4-yl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(3aR,4R,6R,6aR)-6-[[1-[3-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxypropyl]triazol-4-yl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide (CID 24766815) is N-[9-[(3aR,4R,6R,6aR)-6-[[1-[3-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxypropyl]triazol-4-yl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(3aR,4R,6R,6aR)-6-[[1-[3-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxypropyl]triazol-4-yl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(3aR,4R,6R,6aR)-6-[[1-[3-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxypropyl]triazol-4-yl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COCc1cn(CCCO[C@@H]3[C@H](O)[C@@H](CO)O[C@H]3n3cnc4c(N)ncnc43)nn1)O[C@H]2n1cnc2c(NC(=O)c3ccccc3)ncnc21.

What is the InChIKey of N-[9-[(3aR,4R,6R,6aR)-6-[[1-[3-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxypropyl]triazol-4-yl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide?

The InChIKey is WATHPRPJTWRBJN-NTVJCLFYSA-N. The full InChI is InChI=1S/C36H41N13O9/c1-36(2)57-26-22(56-35(28(26)58-36)49-18-43-24-30(39-16-41-32(24)49)44-33(52)19-7-4-3-5-8-19)14-53-13-20-11-47(46-45-20)9-6-10-54-27-25(51)21(12-50)55-34(27)48-17-42-23-29(37)38-15-40-31(23)48/h3-5,7-8,11,15-18,21-22,25-28,34-35,50-51H,6,9-10,12-14H2,1-2H3,(H2,37,38,40)(H,39,41,44,52)/t21-,22-,25-,26-,27-,28-,34-,35-/m1/s1.

What are the key properties of N-[9-[(3aR,4R,6R,6aR)-6-[[1-[3-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxypropyl]triazol-4-yl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide?

N-[9-[(3aR,4R,6R,6aR)-6-[[1-[3-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxypropyl]triazol-4-yl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide has a molecular weight of 799.81 g/mol, XLogP of 0.75, 14 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(3aR,4R,6R,6aR)-6-[[1-[3-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxypropyl]triazol-4-yl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide is sourced from PubChem (CID 24766815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).