[(2R,3R,4R,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-ethyl-4-(2-propoxyethyl)oxolan-3-yl] acetate

C33H38N6O7 — CID 170315435

About [(2R,3R,4R,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-ethyl-4-(2-propoxyethyl)oxolan-3-yl] acetate

[(2R,3R,4R,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-ethyl-4-(2-propoxyethyl)oxolan-3-yl] acetate (PubChem CID 170315435) has the molecular formula C33H38N6O7 and a molecular weight of 630.70 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-ethyl-4-(2-propoxyethyl)oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-ethyl-4-(2-propoxyethyl)oxolan-3-yl] acetate
• PubChem CID: 170315435
• Molecular Formula: C33H38N6O7
• Molecular Weight: 630.70 g/mol
• Exact Mass: 630.28
• IUPAC Name: [(2R,3R,4R,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-ethyl-4-(2-propoxyethyl)oxolan-3-yl] acetate
• SMILES: CCCOCC[C@H]1[C@@H](OC(C)=O)[C@H](n2cnc3c(OC(=O)N(c4ccccc4)c4ccccc4)nc(NC(C)=O)nc32)O[C@@H]1CC
• InChI: InChI=1S/C33H38N6O7/c1-5-18-43-19-17-25-26(6-2)45-31(28(25)44-22(4)41)38-20-34-27-29(38)36-32(35-21(3)40)37-30(27)46-33(42)39(23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,20,25-26,28,31H,5-6,17-19H2,1-4H3,(H,35,36,37,40)/t25-,26-,28-,31-/m1/s1
• InChIKey: MJDZPUKQPKLTTN-IAHIMPAPSA-N
• XLogP: 5.79
• TPSA: 147.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	630.70
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-ethyl-4-(2-propoxyethyl)oxolan-3-yl] acetate?

The IUPAC name of [(2R,3R,4R,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-ethyl-4-(2-propoxyethyl)oxolan-3-yl] acetate (CID 170315435) is [(2R,3R,4R,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-ethyl-4-(2-propoxyethyl)oxolan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-ethyl-4-(2-propoxyethyl)oxolan-3-yl] acetate?

The canonical SMILES for [(2R,3R,4R,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-ethyl-4-(2-propoxyethyl)oxolan-3-yl] acetate is CCCOCC[C@H]1[C@@H](OC(C)=O)[C@H](n2cnc3c(OC(=O)N(c4ccccc4)c4ccccc4)nc(NC(C)=O)nc32)O[C@@H]1CC.

What is the InChIKey of [(2R,3R,4R,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-ethyl-4-(2-propoxyethyl)oxolan-3-yl] acetate?

The InChIKey is MJDZPUKQPKLTTN-IAHIMPAPSA-N. The full InChI is InChI=1S/C33H38N6O7/c1-5-18-43-19-17-25-26(6-2)45-31(28(25)44-22(4)41)38-20-34-27-29(38)36-32(35-21(3)40)37-30(27)46-33(42)39(23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,20,25-26,28,31H,5-6,17-19H2,1-4H3,(H,35,36,37,40)/t25-,26-,28-,31-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-ethyl-4-(2-propoxyethyl)oxolan-3-yl] acetate?

[(2R,3R,4R,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-ethyl-4-(2-propoxyethyl)oxolan-3-yl] acetate has a molecular weight of 630.70 g/mol, XLogP of 5.79, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-ethyl-4-(2-propoxyethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 170315435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).