2-(6-aminopurin-9-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol

C25H30ClF3N8O3 — CID 77390502

About 2-(6-aminopurin-9-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol

2-(6-aminopurin-9-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol (PubChem CID 77390502) has the molecular formula C25H30ClF3N8O3 and a molecular weight of 583.02 g/mol. Its IUPAC name is 2-(6-aminopurin-9-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: 2-(6-aminopurin-9-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol
• PubChem CID: 77390502
• Molecular Formula: C25H30ClF3N8O3
• Molecular Weight: 583.02 g/mol
• Exact Mass: 582.21
• IUPAC Name: 2-(6-aminopurin-9-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol
• SMILES: CC(C)N(CCCCc1nc2cc(Cl)c(C(F)(F)F)cc2[nH]1)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
• InChI: InChI=1S/C25H30ClF3N8O3/c1-12(2)36(6-4-3-5-18-34-15-7-13(25(27,28)29)14(26)8-16(15)35-18)9-17-20(38)21(39)24(40-17)37-11-33-19-22(30)31-10-32-23(19)37/h7-8,10-12,17,20-21,24,38-39H,3-6,9H2,1-2H3,(H,34,35)(H2,30,31,32)
• InChIKey: QKZJEVKFTNGFPT-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 151.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.02
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
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 2-(6-aminopurin-9-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol?

The IUPAC name of 2-(6-aminopurin-9-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol (CID 77390502) is 2-(6-aminopurin-9-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol.

What is the SMILES notation for 2-(6-aminopurin-9-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol?

The canonical SMILES for 2-(6-aminopurin-9-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol is CC(C)N(CCCCc1nc2cc(Cl)c(C(F)(F)F)cc2[nH]1)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O.

What is the InChIKey of 2-(6-aminopurin-9-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol?

The InChIKey is QKZJEVKFTNGFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF3N8O3/c1-12(2)36(6-4-3-5-18-34-15-7-13(25(27,28)29)14(26)8-16(15)35-18)9-17-20(38)21(39)24(40-17)37-11-33-19-22(30)31-10-32-23(19)37/h7-8,10-12,17,20-21,24,38-39H,3-6,9H2,1-2H3,(H,34,35)(H2,30,31,32).

What are the key properties of 2-(6-aminopurin-9-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol?

2-(6-aminopurin-9-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol has a molecular weight of 583.02 g/mol, XLogP of 3.31, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-aminopurin-9-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 77390502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).