N'-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-(6-tert-butyl-1H-benzimidazol-2-yl)-N'-ethylpropane-1,3-diamine

C29H41N9O3 — CID 86702403

About N'-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-(6-tert-butyl-1H-benzimidazol-2-yl)-N'-ethylpropane-1,3-diamine

N'-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-(6-tert-butyl-1H-benzimidazol-2-yl)-N'-ethylpropane-1,3-diamine (PubChem CID 86702403) has the molecular formula C29H41N9O3 and a molecular weight of 563.71 g/mol. Its IUPAC name is N'-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-(6-tert-butyl-1H-benzimidazol-2-yl)-N'-ethylpropane-1,3-diamine.

Molecular Properties

• Compound Name: N'-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-(6-tert-butyl-1H-benzimidazol-2-yl)-N'-ethylpropane-1,3-diamine
• PubChem CID: 86702403
• Molecular Formula: C29H41N9O3
• Molecular Weight: 563.71 g/mol
• Exact Mass: 563.33
• IUPAC Name: N'-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-(6-tert-butyl-1H-benzimidazol-2-yl)-N'-ethylpropane-1,3-diamine
• SMILES: CCN(CCCNc1nc2ccc(C(C)(C)C)cc2[nH]1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C29H41N9O3/c1-7-37(12-8-11-31-27-35-18-10-9-17(28(2,3)4)13-19(18)36-27)14-20-22-23(41-29(5,6)40-22)26(39-20)38-16-34-21-24(30)32-15-33-25(21)38/h9-10,13,15-16,20,22-23,26H,7-8,11-12,14H2,1-6H3,(H2,30,32,33)(H2,31,35,36)/t20-,22-,23-,26-/m1/s1
• InChIKey: UXPDUKQYAKWPDS-HUBRGWSESA-N
• XLogP: 3.82
• TPSA: 141.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.71
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
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'-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-(6-tert-butyl-1H-benzimidazol-2-yl)-N'-ethylpropane-1,3-diamine?

The IUPAC name of N'-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-(6-tert-butyl-1H-benzimidazol-2-yl)-N'-ethylpropane-1,3-diamine (CID 86702403) is N'-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-(6-tert-butyl-1H-benzimidazol-2-yl)-N'-ethylpropane-1,3-diamine.

What is the SMILES notation for N'-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-(6-tert-butyl-1H-benzimidazol-2-yl)-N'-ethylpropane-1,3-diamine?

The canonical SMILES for N'-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-(6-tert-butyl-1H-benzimidazol-2-yl)-N'-ethylpropane-1,3-diamine is CCN(CCCNc1nc2ccc(C(C)(C)C)cc2[nH]1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.

What is the InChIKey of N'-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-(6-tert-butyl-1H-benzimidazol-2-yl)-N'-ethylpropane-1,3-diamine?

The InChIKey is UXPDUKQYAKWPDS-HUBRGWSESA-N. The full InChI is InChI=1S/C29H41N9O3/c1-7-37(12-8-11-31-27-35-18-10-9-17(28(2,3)4)13-19(18)36-27)14-20-22-23(41-29(5,6)40-22)26(39-20)38-16-34-21-24(30)32-15-33-25(21)38/h9-10,13,15-16,20,22-23,26H,7-8,11-12,14H2,1-6H3,(H2,30,32,33)(H2,31,35,36)/t20-,22-,23-,26-/m1/s1.

What are the key properties of N'-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-(6-tert-butyl-1H-benzimidazol-2-yl)-N'-ethylpropane-1,3-diamine?

N'-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-(6-tert-butyl-1H-benzimidazol-2-yl)-N'-ethylpropane-1,3-diamine has a molecular weight of 563.71 g/mol, XLogP of 3.82, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-(6-tert-butyl-1H-benzimidazol-2-yl)-N'-ethylpropane-1,3-diamine is sourced from PubChem (CID 86702403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).