[(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate

C33H34N6O6 — CID 165030118

About [(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate

[(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate (PubChem CID 165030118) has the molecular formula C33H34N6O6 and a molecular weight of 610.67 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate
• PubChem CID: 165030118
• Molecular Formula: C33H34N6O6
• Molecular Weight: 610.67 g/mol
• Exact Mass: 610.25
• IUPAC Name: [(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate
• SMILES: C#C[C@]1(CC)O[C@@H](n2cnc3c(OC(=O)N(c4ccccc4)c4ccccc4)nc(NC(=O)C(C)C)nc32)[C@@H](OC(C)=O)C1C
• InChI: InChI=1S/C33H34N6O6/c1-7-33(8-2)21(5)26(43-22(6)40)30(45-33)38-19-34-25-27(38)35-31(36-28(41)20(3)4)37-29(25)44-32(42)39(23-15-11-9-12-16-23)24-17-13-10-14-18-24/h1,9-21,26,30H,8H2,2-6H3,(H,35,36,37,41)/t21?,26-,30+,33+/m0/s1
• InChIKey: OXEUIWWYDFGVLV-AMAZTBRBSA-N
• XLogP: 5.64
• TPSA: 137.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.67
LogP ≤ 5	5.64
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)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate?

The IUPAC name of [(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate (CID 165030118) is [(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate.

What is the SMILES notation for [(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate?

The canonical SMILES for [(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate is C#C[C@]1(CC)O[C@@H](n2cnc3c(OC(=O)N(c4ccccc4)c4ccccc4)nc(NC(=O)C(C)C)nc32)[C@@H](OC(C)=O)C1C.

What is the InChIKey of [(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate?

The InChIKey is OXEUIWWYDFGVLV-AMAZTBRBSA-N. The full InChI is InChI=1S/C33H34N6O6/c1-7-33(8-2)21(5)26(43-22(6)40)30(45-33)38-19-34-25-27(38)35-31(36-28(41)20(3)4)37-29(25)44-32(42)39(23-15-11-9-12-16-23)24-17-13-10-14-18-24/h1,9-21,26,30H,8H2,2-6H3,(H,35,36,37,41)/t21?,26-,30+,33+/m0/s1.

What are the key properties of [(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate?

[(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate has a molecular weight of 610.67 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate is sourced from PubChem (CID 165030118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).