[(2R,3R,4R,5R)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate

C24H27F3N10O6 — CID 70025966

About [(2R,3R,4R,5R)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethylamino]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-(3,4-dimethoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 70025966) has the molecular formula C24H27F3N10O6 and a molecular weight of 608.54 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethylamino]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-(3,4-dimethoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
• PubChem CID: 70025966
• Molecular Formula: C24H27F3N10O6
• Molecular Weight: 608.54 g/mol
• Exact Mass: 608.21
• IUPAC Name: [(2R,3R,4R,5R)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethylamino]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(NCCc5ccc(OC)c(OC)c5)nc43)[C@H](OC(=O)C(F)(F)F)[C@@H]2O)n1
• InChI: InChI=1S/C24H27F3N10O6/c1-4-37-34-19(33-35-37)16-15(38)17(43-22(39)24(25,26)27)21(42-16)36-10-30-14-18(28)31-23(32-20(14)36)29-8-7-11-5-6-12(40-2)13(9-11)41-3/h5-6,9-10,15-17,21,38H,4,7-8H2,1-3H3,(H3,28,29,31,32)/t15-,16+,17-,21-/m1/s1
• InChIKey: GALFQHYJIGLYLG-KYFSNAEOSA-N
• XLogP: 1.19
• TPSA: 199.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.54
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethylamino]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-(3,4-dimethoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate (CID 70025966) is [(2R,3R,4R,5R)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethylamino]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-(3,4-dimethoxyphenyl)ethylamino]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-(3,4-dimethoxyphenyl)ethylamino]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(NCCc5ccc(OC)c(OC)c5)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-(3,4-dimethoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?

The InChIKey is GALFQHYJIGLYLG-KYFSNAEOSA-N. The full InChI is InChI=1S/C24H27F3N10O6/c1-4-37-34-19(33-35-37)16-15(38)17(43-22(39)24(25,26)27)21(42-16)36-10-30-14-18(28)31-23(32-20(14)36)29-8-7-11-5-6-12(40-2)13(9-11)41-3/h5-6,9-10,15-17,21,38H,4,7-8H2,1-3H3,(H3,28,29,31,32)/t15-,16+,17-,21-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethylamino]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-(3,4-dimethoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 608.54 g/mol, XLogP of 1.19, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 70025966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).