butyl 4-[3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate

C26H36N8O6 — CID 67973712

About butyl 4-[3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate

butyl 4-[3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate (PubChem CID 67973712) has the molecular formula C26H36N8O6 and a molecular weight of 556.62 g/mol. Its IUPAC name is butyl 4-[3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate.

Molecular Properties

• Compound Name: butyl 4-[3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate
• PubChem CID: 67973712
• Molecular Formula: C26H36N8O6
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.28
• IUPAC Name: butyl 4-[3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate
• SMILES: CCCCOC(=O)c1ccc(NC(=O)NCCCN(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C26H36N8O6/c1-3-4-12-39-25(37)16-6-8-17(9-7-16)32-26(38)28-10-5-11-33(2)13-18-20(35)21(36)24(40-18)34-15-31-19-22(27)29-14-30-23(19)34/h6-9,14-15,18,20-21,24,35-36H,3-5,10-13H2,1-2H3,(H2,27,29,30)(H2,28,32,38)/t18-,20+,21-,24-/m1/s1
• InChIKey: XOEAVTJSQUMFPU-LOCCHRAXSA-N
• XLogP: 1.13
• TPSA: 189.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate?

The IUPAC name of butyl 4-[3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate (CID 67973712) is butyl 4-[3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate.

What is the SMILES notation for butyl 4-[3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate?

The canonical SMILES for butyl 4-[3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate is CCCCOC(=O)c1ccc(NC(=O)NCCCN(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@H]2O)cc1.

What is the InChIKey of butyl 4-[3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate?

The InChIKey is XOEAVTJSQUMFPU-LOCCHRAXSA-N. The full InChI is InChI=1S/C26H36N8O6/c1-3-4-12-39-25(37)16-6-8-17(9-7-16)32-26(38)28-10-5-11-33(2)13-18-20(35)21(36)24(40-18)34-15-31-19-22(27)29-14-30-23(19)34/h6-9,14-15,18,20-21,24,35-36H,3-5,10-13H2,1-2H3,(H2,27,29,30)(H2,28,32,38)/t18-,20+,21-,24-/m1/s1.

What are the key properties of butyl 4-[3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate?

butyl 4-[3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate has a molecular weight of 556.62 g/mol, XLogP of 1.13, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate is sourced from PubChem (CID 67973712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).