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

C31H44N8O3 — CID 67989184

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

9-[(3aR,6aR)-6-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine (PubChem CID 67989184) has the molecular formula C31H44N8O3 and a molecular weight of 576.75 g/mol. Its IUPAC name is 9-[(3aR,6aR)-6-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[(3aR,6aR)-6-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
• PubChem CID: 67989184
• Molecular Formula: C31H44N8O3
• Molecular Weight: 576.75 g/mol
• Exact Mass: 576.35
• IUPAC Name: 9-[(3aR,6aR)-6-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
• SMILES: CC(C)N(CCCCc1nc2ccc(C(C)(C)C)cc2[nH]1)CC1OC(n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@H]12
• InChI: InChI=1S/C31H44N8O3/c1-18(2)38(13-9-8-10-23-36-20-12-11-19(30(3,4)5)14-21(20)37-23)15-22-25-26(42-31(6,7)41-25)29(40-22)39-17-35-24-27(32)33-16-34-28(24)39/h11-12,14,16-18,22,25-26,29H,8-10,13,15H2,1-7H3,(H,36,37)(H2,32,33,34)/t22?,25-,26-,29?/m1/s1
• InChIKey: OEXOMMPJAHXCAB-LGDKYPPGSA-N
• XLogP: 4.73
• TPSA: 129.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.75
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,6aR)-6-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?

The IUPAC name of 9-[(3aR,6aR)-6-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine (CID 67989184) is 9-[(3aR,6aR)-6-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine.

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

The canonical SMILES for 9-[(3aR,6aR)-6-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine is CC(C)N(CCCCc1nc2ccc(C(C)(C)C)cc2[nH]1)CC1OC(n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@H]12.

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

The InChIKey is OEXOMMPJAHXCAB-LGDKYPPGSA-N. The full InChI is InChI=1S/C31H44N8O3/c1-18(2)38(13-9-8-10-23-36-20-12-11-19(30(3,4)5)14-21(20)37-23)15-22-25-26(42-31(6,7)41-25)29(40-22)39-17-35-24-27(32)33-16-34-28(24)39/h11-12,14,16-18,22,25-26,29H,8-10,13,15H2,1-7H3,(H,36,37)(H2,32,33,34)/t22?,25-,26-,29?/m1/s1.

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

9-[(3aR,6aR)-6-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine has a molecular weight of 576.75 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3aR,6aR)-6-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine is sourced from PubChem (CID 67989184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).