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

C25H30F3N5O11S — CID 158455403

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

[(2R,3R,4R,5R)-5-[6-acetamido-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate;acetyl acetate (PubChem CID 158455403) has the molecular formula C25H30F3N5O11S and a molecular weight of 665.60 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-[6-acetamido-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate;acetyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-[6-acetamido-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate;acetyl acetate
• PubChem CID: 158455403
• Molecular Formula: C25H30F3N5O11S
• Molecular Weight: 665.60 g/mol
• Exact Mass: 665.16
• IUPAC Name: [(2R,3R,4R,5R)-5-[6-acetamido-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate;acetyl acetate
• SMILES: CC(=O)Nc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.CC(=O)OC(C)=O
• InChI: InChI=1S/C21H24F3N5O8S.C4H6O3/c1-9(30)26-17-14-18(28-20(27-17)38-6-5-21(22,23)24)29(8-25-14)19-16(36-12(4)33)15(35-11(3)32)13(37-19)7-34-10(2)31;1-3(5)7-4(2)6/h8,13,15-16,19H,5-7H2,1-4H3,(H,26,27,28,30);1-2H3/t13-,15-,16-,19-;/m1./s1
• InChIKey: HEMUFBVOADXTTC-ZPXBPYQOSA-N
• XLogP: 2.25
• TPSA: 204.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.60
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4R,5R)-5-[6-acetamido-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate;acetyl acetate (CID 158455403) is [(2R,3R,4R,5R)-5-[6-acetamido-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate;acetyl acetate.

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

The canonical SMILES for [(2R,3R,4R,5R)-5-[6-acetamido-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate;acetyl acetate is CC(=O)Nc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.CC(=O)OC(C)=O.

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

The InChIKey is HEMUFBVOADXTTC-ZPXBPYQOSA-N. The full InChI is InChI=1S/C21H24F3N5O8S.C4H6O3/c1-9(30)26-17-14-18(28-20(27-17)38-6-5-21(22,23)24)29(8-25-14)19-16(36-12(4)33)15(35-11(3)32)13(37-19)7-34-10(2)31;1-3(5)7-4(2)6/h8,13,15-16,19H,5-7H2,1-4H3,(H,26,27,28,30);1-2H3/t13-,15-,16-,19-;/m1./s1.

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

[(2R,3R,4R,5R)-5-[6-acetamido-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate;acetyl acetate has a molecular weight of 665.60 g/mol, XLogP of 2.25, 9 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-[6-acetamido-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate;acetyl acetate is sourced from PubChem (CID 158455403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).