[(2R,3R,4R,5R)-2-[6-amino-2-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate

C21H25F3N10O4 — CID 70027650

About [(2R,3R,4R,5R)-2-[6-amino-2-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate

[(2R,3R,4R,5R)-2-[6-amino-2-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 70027650) has the molecular formula C21H25F3N10O4 and a molecular weight of 538.49 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[6-amino-2-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-[6-amino-2-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
• PubChem CID: 70027650
• Molecular Formula: C21H25F3N10O4
• Molecular Weight: 538.49 g/mol
• Exact Mass: 538.20
• IUPAC Name: [(2R,3R,4R,5R)-2-[6-amino-2-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
• SMILES: CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NC5CC6CCC5C6)nc43)[C@H](OC(=O)C(F)(F)F)[C@@H]2O)n1
• InChI: InChI=1S/C21H25F3N10O4/c1-2-34-31-16(30-32-34)13-12(35)14(38-19(36)21(22,23)24)18(37-13)33-7-26-11-15(25)28-20(29-17(11)33)27-10-6-8-3-4-9(10)5-8/h7-10,12-14,18,35H,2-6H2,1H3,(H3,25,27,28,29)/t8?,9?,10?,12-,13+,14-,18-/m1/s1
• InChIKey: FDDHRVYEHKDIEZ-JBNREPKTSA-N
• XLogP: 1.12
• TPSA: 181.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.49
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[6-amino-2-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(2R,3R,4R,5R)-2-[6-amino-2-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate (CID 70027650) is [(2R,3R,4R,5R)-2-[6-amino-2-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(2R,3R,4R,5R)-2-[6-amino-2-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(2R,3R,4R,5R)-2-[6-amino-2-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate is CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NC5CC6CCC5C6)nc43)[C@H](OC(=O)C(F)(F)F)[C@@H]2O)n1.

What is the InChIKey of [(2R,3R,4R,5R)-2-[6-amino-2-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?

The InChIKey is FDDHRVYEHKDIEZ-JBNREPKTSA-N. The full InChI is InChI=1S/C21H25F3N10O4/c1-2-34-31-16(30-32-34)13-12(35)14(38-19(36)21(22,23)24)18(37-13)33-7-26-11-15(25)28-20(29-17(11)33)27-10-6-8-3-4-9(10)5-8/h7-10,12-14,18,35H,2-6H2,1H3,(H3,25,27,28,29)/t8?,9?,10?,12-,13+,14-,18-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-2-[6-amino-2-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?

[(2R,3R,4R,5R)-2-[6-amino-2-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 538.49 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-[6-amino-2-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 70027650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).