[(2R,3R,4R,5R)-5-(2-acetamido-6-ethoxy-8-methylsulfonylpurin-9-yl)-3-acetyloxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate

C26H31N5O12S2 — CID 14310496

About [(2R,3R,4R,5R)-5-(2-acetamido-6-ethoxy-8-methylsulfonylpurin-9-yl)-3-acetyloxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-5-(2-acetamido-6-ethoxy-8-methylsulfonylpurin-9-yl)-3-acetyloxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate (PubChem CID 14310496) has the molecular formula C26H31N5O12S2 and a molecular weight of 669.69 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(2-acetamido-6-ethoxy-8-methylsulfonylpurin-9-yl)-3-acetyloxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(2-acetamido-6-ethoxy-8-methylsulfonylpurin-9-yl)-3-acetyloxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
• PubChem CID: 14310496
• Molecular Formula: C26H31N5O12S2
• Molecular Weight: 669.69 g/mol
• Exact Mass: 669.14
• IUPAC Name: [(2R,3R,4R,5R)-5-(2-acetamido-6-ethoxy-8-methylsulfonylpurin-9-yl)-3-acetyloxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
• SMILES: CCOc1nc(NC(C)=O)nc2c1nc(S(C)(=O)=O)n2[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C26H31N5O12S2/c1-7-39-23-19-22(29-25(30-23)27-14(3)32)31(26(28-19)44(6,35)36)24-21(43-45(37,38)17-10-8-13(2)9-11-17)20(41-16(5)34)18(42-24)12-40-15(4)33/h8-11,18,20-21,24H,7,12H2,1-6H3,(H,27,29,30,32)/t18-,20-,21-,24-/m1/s1
• InChIKey: FCGKLANUNZANDJ-UMCMBGNQSA-N
• XLogP: 1.06
• TPSA: 221.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.69
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(2-acetamido-6-ethoxy-8-methylsulfonylpurin-9-yl)-3-acetyloxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R)-5-(2-acetamido-6-ethoxy-8-methylsulfonylpurin-9-yl)-3-acetyloxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate (CID 14310496) is [(2R,3R,4R,5R)-5-(2-acetamido-6-ethoxy-8-methylsulfonylpurin-9-yl)-3-acetyloxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(2-acetamido-6-ethoxy-8-methylsulfonylpurin-9-yl)-3-acetyloxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(2-acetamido-6-ethoxy-8-methylsulfonylpurin-9-yl)-3-acetyloxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate is CCOc1nc(NC(C)=O)nc2c1nc(S(C)(=O)=O)n2[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of [(2R,3R,4R,5R)-5-(2-acetamido-6-ethoxy-8-methylsulfonylpurin-9-yl)-3-acetyloxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate?

The InChIKey is FCGKLANUNZANDJ-UMCMBGNQSA-N. The full InChI is InChI=1S/C26H31N5O12S2/c1-7-39-23-19-22(29-25(30-23)27-14(3)32)31(26(28-19)44(6,35)36)24-21(43-45(37,38)17-10-8-13(2)9-11-17)20(41-16(5)34)18(42-24)12-40-15(4)33/h8-11,18,20-21,24H,7,12H2,1-6H3,(H,27,29,30,32)/t18-,20-,21-,24-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(2-acetamido-6-ethoxy-8-methylsulfonylpurin-9-yl)-3-acetyloxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate?

[(2R,3R,4R,5R)-5-(2-acetamido-6-ethoxy-8-methylsulfonylpurin-9-yl)-3-acetyloxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate has a molecular weight of 669.69 g/mol, XLogP of 1.06, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(2-acetamido-6-ethoxy-8-methylsulfonylpurin-9-yl)-3-acetyloxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 14310496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).