[(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-[3-[(6-tert-butyl-1H-benzimidazol-2-yl)amino]propyl]carbamic acid

C28H37N9O5 — CID 67975643

About [(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-[3-[(6-tert-butyl-1H-benzimidazol-2-yl)amino]propyl]carbamic acid

[(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-[3-[(6-tert-butyl-1H-benzimidazol-2-yl)amino]propyl]carbamic acid (PubChem CID 67975643) has the molecular formula C28H37N9O5 and a molecular weight of 579.66 g/mol. Its IUPAC name is [(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-[3-[(6-tert-butyl-1H-benzimidazol-2-yl)amino]propyl]carbamic acid.

Molecular Properties

• Compound Name: [(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-[3-[(6-tert-butyl-1H-benzimidazol-2-yl)amino]propyl]carbamic acid
• PubChem CID: 67975643
• Molecular Formula: C28H37N9O5
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.29
• IUPAC Name: [(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-[3-[(6-tert-butyl-1H-benzimidazol-2-yl)amino]propyl]carbamic acid
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](CN(CCCNc1nc3ccc(C(C)(C)C)cc3[nH]1)C(=O)O)O[C@H]2n1cnc2c(N)ncnc21
• InChI: InChI=1S/C28H37N9O5/c1-27(2,3)15-7-8-16-17(11-15)35-25(34-16)30-9-6-10-36(26(38)39)12-18-20-21(42-28(4,5)41-20)24(40-18)37-14-33-19-22(29)31-13-32-23(19)37/h7-8,11,13-14,18,20-21,24H,6,9-10,12H2,1-5H3,(H,38,39)(H2,29,31,32)(H2,30,34,35)/t18-,20-,21-,24-/m1/s1
• InChIKey: DSLIPOHLUBBQOR-UMCMBGNQSA-N
• XLogP: 3.48
• TPSA: 178.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
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 [(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-[3-[(6-tert-butyl-1H-benzimidazol-2-yl)amino]propyl]carbamic acid?

The IUPAC name of [(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-[3-[(6-tert-butyl-1H-benzimidazol-2-yl)amino]propyl]carbamic acid (CID 67975643) is [(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-[3-[(6-tert-butyl-1H-benzimidazol-2-yl)amino]propyl]carbamic acid.

What is the SMILES notation for [(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-[3-[(6-tert-butyl-1H-benzimidazol-2-yl)amino]propyl]carbamic acid?

The canonical SMILES for [(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-[3-[(6-tert-butyl-1H-benzimidazol-2-yl)amino]propyl]carbamic acid is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CN(CCCNc1nc3ccc(C(C)(C)C)cc3[nH]1)C(=O)O)O[C@H]2n1cnc2c(N)ncnc21.

What is the InChIKey of [(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-[3-[(6-tert-butyl-1H-benzimidazol-2-yl)amino]propyl]carbamic acid?

The InChIKey is DSLIPOHLUBBQOR-UMCMBGNQSA-N. The full InChI is InChI=1S/C28H37N9O5/c1-27(2,3)15-7-8-16-17(11-15)35-25(34-16)30-9-6-10-36(26(38)39)12-18-20-21(42-28(4,5)41-20)24(40-18)37-14-33-19-22(29)31-13-32-23(19)37/h7-8,11,13-14,18,20-21,24H,6,9-10,12H2,1-5H3,(H,38,39)(H2,29,31,32)(H2,30,34,35)/t18-,20-,21-,24-/m1/s1.

What are the key properties of [(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-[3-[(6-tert-butyl-1H-benzimidazol-2-yl)amino]propyl]carbamic acid?

[(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-[3-[(6-tert-butyl-1H-benzimidazol-2-yl)amino]propyl]carbamic acid has a molecular weight of 579.66 g/mol, XLogP of 3.48, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(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-[3-[(6-tert-butyl-1H-benzimidazol-2-yl)amino]propyl]carbamic acid is sourced from PubChem (CID 67975643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).