[(3aS,4R,6R)-4-[6-(butylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate

C24H27N6O8P — CID 59834225

About [(3aS,4R,6R)-4-[6-(butylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate

[(3aS,4R,6R)-4-[6-(butylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate (PubChem CID 59834225) has the molecular formula C24H27N6O8P and a molecular weight of 558.49 g/mol. Its IUPAC name is [(3aS,4R,6R)-4-[6-(butylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(3aS,4R,6R)-4-[6-(butylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
• PubChem CID: 59834225
• Molecular Formula: C24H27N6O8P
• Molecular Weight: 558.49 g/mol
• Exact Mass: 558.16
• IUPAC Name: [(3aS,4R,6R)-4-[6-(butylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
• SMILES: CCCCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)C2OC(C#Cc3ccccc3)O[C@@H]21
• InChI: InChI=1S/C24H27N6O8P/c1-2-3-11-25-24(31)29-21-18-22(27-13-26-21)30(14-28-18)23-20-19(16(36-23)12-35-39(32,33)34)37-17(38-20)10-9-15-7-5-4-6-8-15/h4-8,13-14,16-17,19-20,23H,2-3,11-12H2,1H3,(H2,32,33,34)(H2,25,26,27,29,31)/t16-,17?,19?,20+,23-/m1/s1
• InChIKey: GMZUXAXMZMVJHK-KYLKUYHVSA-N
• XLogP: 1.92
• TPSA: 179.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.49
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R)-4-[6-(butylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate?

The IUPAC name of [(3aS,4R,6R)-4-[6-(butylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate (CID 59834225) is [(3aS,4R,6R)-4-[6-(butylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(3aS,4R,6R)-4-[6-(butylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(3aS,4R,6R)-4-[6-(butylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate is CCCCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)C2OC(C#Cc3ccccc3)O[C@@H]21.

What is the InChIKey of [(3aS,4R,6R)-4-[6-(butylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate?

The InChIKey is GMZUXAXMZMVJHK-KYLKUYHVSA-N. The full InChI is InChI=1S/C24H27N6O8P/c1-2-3-11-25-24(31)29-21-18-22(27-13-26-21)30(14-28-18)23-20-19(16(36-23)12-35-39(32,33)34)37-17(38-20)10-9-15-7-5-4-6-8-15/h4-8,13-14,16-17,19-20,23H,2-3,11-12H2,1H3,(H2,32,33,34)(H2,25,26,27,29,31)/t16-,17?,19?,20+,23-/m1/s1.

What are the key properties of [(3aS,4R,6R)-4-[6-(butylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate?

[(3aS,4R,6R)-4-[6-(butylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate has a molecular weight of 558.49 g/mol, XLogP of 1.92, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6R)-4-[6-(butylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 59834225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).