9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine

C30H42N8O4 — CID 67975365

About 9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine

9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine (PubChem CID 67975365) has the molecular formula C30H42N8O4 and a molecular weight of 578.72 g/mol. Its IUPAC name is 9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
• PubChem CID: 67975365
• Molecular Formula: C30H42N8O4
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.33
• IUPAC Name: 9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
• SMILES: CC(C)Oc1ccc2nc(CCCCN(C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H]4OC(C)(C)O[C@@H]43)C(C)C)[nH]c2c1
• InChI: InChI=1S/C30H42N8O4/c1-17(2)37(12-8-7-9-23-35-20-11-10-19(39-18(3)4)13-21(20)36-23)14-22-25-26(42-30(5,6)41-25)29(40-22)38-16-34-24-27(31)32-15-33-28(24)38/h10-11,13,15-18,22,25-26,29H,7-9,12,14H2,1-6H3,(H,35,36)(H2,31,32,33)/t22-,25-,26+,29-/m1/s1
• InChIKey: VKWPVKRAEALDBE-MCSUELHPSA-N
• XLogP: 4.22
• TPSA: 138.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.72
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
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 9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?

The IUPAC name of 9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine (CID 67975365) is 9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine.

What is the SMILES notation for 9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?

The canonical SMILES for 9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine is CC(C)Oc1ccc2nc(CCCCN(C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H]4OC(C)(C)O[C@@H]43)C(C)C)[nH]c2c1.

What is the InChIKey of 9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?

The InChIKey is VKWPVKRAEALDBE-MCSUELHPSA-N. The full InChI is InChI=1S/C30H42N8O4/c1-17(2)37(12-8-7-9-23-35-20-11-10-19(39-18(3)4)13-21(20)36-23)14-22-25-26(42-30(5,6)41-25)29(40-22)38-16-34-24-27(31)32-15-33-28(24)38/h10-11,13,15-18,22,25-26,29H,7-9,12,14H2,1-6H3,(H,35,36)(H2,31,32,33)/t22-,25-,26+,29-/m1/s1.

What are the key properties of 9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?

9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine has a molecular weight of 578.72 g/mol, XLogP of 4.22, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine is sourced from PubChem (CID 67975365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).