[(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]purin-9-yl]oxolan-2-yl]methyl acetate

C22H22F3N5O6 — CID 153282922

About [(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]purin-9-yl]oxolan-2-yl]methyl acetate

[(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 153282922) has the molecular formula C22H22F3N5O6 and a molecular weight of 509.44 g/mol. Its IUPAC name is [(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]purin-9-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 153282922
• Molecular Formula: C22H22F3N5O6
• Molecular Weight: 509.44 g/mol
• Exact Mass: 509.15
• IUPAC Name: [(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]purin-9-yl]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(Cc3ccc(C(F)(F)F)cc3)c3cnc(N)nc32)O1
• InChI: InChI=1S/C22H22F3N5O6/c1-11(31)34-10-15-7-17(35-12(2)32)19(36-15)30-18-16(8-27-20(26)28-18)29(21(30)33)9-13-3-5-14(6-4-13)22(23,24)25/h3-6,8,15,17,19H,7,9-10H2,1-2H3,(H2,26,27,28)/t15-,17+,19+/m0/s1
• InChIKey: HDKDRWFXROQSCL-KVSKMBFKSA-N
• XLogP: 2.02
• TPSA: 140.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.44
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]purin-9-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]purin-9-yl]oxolan-2-yl]methyl acetate (CID 153282922) is [(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]purin-9-yl]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]purin-9-yl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]purin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(Cc3ccc(C(F)(F)F)cc3)c3cnc(N)nc32)O1.

What is the InChIKey of [(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]purin-9-yl]oxolan-2-yl]methyl acetate?

The InChIKey is HDKDRWFXROQSCL-KVSKMBFKSA-N. The full InChI is InChI=1S/C22H22F3N5O6/c1-11(31)34-10-15-7-17(35-12(2)32)19(36-15)30-18-16(8-27-20(26)28-18)29(21(30)33)9-13-3-5-14(6-4-13)22(23,24)25/h3-6,8,15,17,19H,7,9-10H2,1-2H3,(H2,26,27,28)/t15-,17+,19+/m0/s1.

What are the key properties of [(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]purin-9-yl]oxolan-2-yl]methyl acetate?

[(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 509.44 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 153282922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).