[(2R,3R,4R,5R)-5-[2-acetamido-6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate

C23H30N6O9 — CID 11656694

About [(2R,3R,4R,5R)-5-[2-acetamido-6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-5-[2-acetamido-6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate (PubChem CID 11656694) has the molecular formula C23H30N6O9 and a molecular weight of 534.53 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-[2-acetamido-6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-[2-acetamido-6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate
• PubChem CID: 11656694
• Molecular Formula: C23H30N6O9
• Molecular Weight: 534.53 g/mol
• Exact Mass: 534.21
• IUPAC Name: [(2R,3R,4R,5R)-5-[2-acetamido-6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate
• SMILES: CC(=O)Nc1nc(NC(=O)C(C)(C)C)c2ncn([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2n1
• InChI: InChI=1S/C23H30N6O9/c1-10(30)25-22-27-18(26-21(34)23(5,6)7)15-19(28-22)29(9-24-15)20-17(37-13(4)33)16(36-12(3)32)14(38-20)8-35-11(2)31/h9,14,16-17,20H,8H2,1-7H3,(H2,25,26,27,28,30,34)/t14-,16-,17-,20-/m1/s1
• InChIKey: OAUYXOPYXHMBRC-WVSUBDOOSA-N
• XLogP: 1.09
• TPSA: 189.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.53
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-[2-acetamido-6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R)-5-[2-acetamido-6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate (CID 11656694) is [(2R,3R,4R,5R)-5-[2-acetamido-6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-[2-acetamido-6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R)-5-[2-acetamido-6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate is CC(=O)Nc1nc(NC(=O)C(C)(C)C)c2ncn([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2n1.

What is the InChIKey of [(2R,3R,4R,5R)-5-[2-acetamido-6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate?

The InChIKey is OAUYXOPYXHMBRC-WVSUBDOOSA-N. The full InChI is InChI=1S/C23H30N6O9/c1-10(30)25-22-27-18(26-21(34)23(5,6)7)15-19(28-22)29(9-24-15)20-17(37-13(4)33)16(36-12(3)32)14(38-20)8-35-11(2)31/h9,14,16-17,20H,8H2,1-7H3,(H2,25,26,27,28,30,34)/t14-,16-,17-,20-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-[2-acetamido-6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate?

[(2R,3R,4R,5R)-5-[2-acetamido-6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate has a molecular weight of 534.53 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-[2-acetamido-6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 11656694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).