[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(4-butylcyclohexanecarbonyl)oxy-2-ethynyloxolan-2-yl]methyl 4-butylcyclohexane-1-carboxylate

C34H48FN5O5 — CID 156861149

About [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(4-butylcyclohexanecarbonyl)oxy-2-ethynyloxolan-2-yl]methyl 4-butylcyclohexane-1-carboxylate

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(4-butylcyclohexanecarbonyl)oxy-2-ethynyloxolan-2-yl]methyl 4-butylcyclohexane-1-carboxylate (PubChem CID 156861149) has the molecular formula C34H48FN5O5 and a molecular weight of 625.79 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(4-butylcyclohexanecarbonyl)oxy-2-ethynyloxolan-2-yl]methyl 4-butylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(4-butylcyclohexanecarbonyl)oxy-2-ethynyloxolan-2-yl]methyl 4-butylcyclohexane-1-carboxylate
• PubChem CID: 156861149
• Molecular Formula: C34H48FN5O5
• Molecular Weight: 625.79 g/mol
• Exact Mass: 625.36
• IUPAC Name: [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(4-butylcyclohexanecarbonyl)oxy-2-ethynyloxolan-2-yl]methyl 4-butylcyclohexane-1-carboxylate
• SMILES: C#C[C@]1(COC(=O)C2CCC(CCCC)CC2)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)C1CCC(CCCC)CC1
• InChI: InChI=1S/C34H48FN5O5/c1-4-7-9-22-11-15-24(16-12-22)31(41)43-20-34(6-3)26(44-32(42)25-17-13-23(14-18-25)10-8-5-2)19-27(45-34)40-21-37-28-29(36)38-33(35)39-30(28)40/h3,21-27H,4-5,7-20H2,1-2H3,(H2,36,38,39)/t22?,23?,24?,25?,26-,27+,34+/m0/s1
• InChIKey: HLQHVXKTOSVFBQ-YYYQNCELSA-N
• XLogP: 6.29
• TPSA: 131.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.79
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(4-butylcyclohexanecarbonyl)oxy-2-ethynyloxolan-2-yl]methyl 4-butylcyclohexane-1-carboxylate?

The IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(4-butylcyclohexanecarbonyl)oxy-2-ethynyloxolan-2-yl]methyl 4-butylcyclohexane-1-carboxylate (CID 156861149) is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(4-butylcyclohexanecarbonyl)oxy-2-ethynyloxolan-2-yl]methyl 4-butylcyclohexane-1-carboxylate.

What is the SMILES notation for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(4-butylcyclohexanecarbonyl)oxy-2-ethynyloxolan-2-yl]methyl 4-butylcyclohexane-1-carboxylate?

The canonical SMILES for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(4-butylcyclohexanecarbonyl)oxy-2-ethynyloxolan-2-yl]methyl 4-butylcyclohexane-1-carboxylate is C#C[C@]1(COC(=O)C2CCC(CCCC)CC2)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)C1CCC(CCCC)CC1.

What is the InChIKey of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(4-butylcyclohexanecarbonyl)oxy-2-ethynyloxolan-2-yl]methyl 4-butylcyclohexane-1-carboxylate?

The InChIKey is HLQHVXKTOSVFBQ-YYYQNCELSA-N. The full InChI is InChI=1S/C34H48FN5O5/c1-4-7-9-22-11-15-24(16-12-22)31(41)43-20-34(6-3)26(44-32(42)25-17-13-23(14-18-25)10-8-5-2)19-27(45-34)40-21-37-28-29(36)38-33(35)39-30(28)40/h3,21-27H,4-5,7-20H2,1-2H3,(H2,36,38,39)/t22?,23?,24?,25?,26-,27+,34+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(4-butylcyclohexanecarbonyl)oxy-2-ethynyloxolan-2-yl]methyl 4-butylcyclohexane-1-carboxylate?

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(4-butylcyclohexanecarbonyl)oxy-2-ethynyloxolan-2-yl]methyl 4-butylcyclohexane-1-carboxylate has a molecular weight of 625.79 g/mol, XLogP of 6.29, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(4-butylcyclohexanecarbonyl)oxy-2-ethynyloxolan-2-yl]methyl 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 156861149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).