(2R,3R,4S,5R)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid

C24H29F3N10O7 — CID 70025964

About (2R,3R,4S,5R)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid

(2R,3R,4S,5R)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid (PubChem CID 70025964) has the molecular formula C24H29F3N10O7 and a molecular weight of 626.55 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
• PubChem CID: 70025964
• Molecular Formula: C24H29F3N10O7
• Molecular Weight: 626.55 g/mol
• Exact Mass: 626.22
• IUPAC Name: (2R,3R,4S,5R)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
• SMILES: CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NCCc5ccc(OC)c(OC)c5)nc43)[C@H](O)[C@@H]2O)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H28N10O5.C2HF3O2/c1-4-32-29-19(28-30-32)17-15(33)16(34)21(37-17)31-10-25-14-18(23)26-22(27-20(14)31)24-8-7-11-5-6-12(35-2)13(9-11)36-3;3-2(4,5)1(6)7/h5-6,9-10,15-17,21,33-34H,4,7-8H2,1-3H3,(H3,23,24,26,27);(H,6,7)/t15-,16+,17-,21+;/m0./s1
• InChIKey: WJLFMGHTJTTYHG-AHHGJPIJSA-N
• XLogP: 0.71
• TPSA: 230.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.55
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?

The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid (CID 70025964) is (2R,3R,4S,5R)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid is CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NCCc5ccc(OC)c(OC)c5)nc43)[C@H](O)[C@@H]2O)n1.O=C(O)C(F)(F)F.

What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?

The InChIKey is WJLFMGHTJTTYHG-AHHGJPIJSA-N. The full InChI is InChI=1S/C22H28N10O5.C2HF3O2/c1-4-32-29-19(28-30-32)17-15(33)16(34)21(37-17)31-10-25-14-18(23)26-22(27-20(14)31)24-8-7-11-5-6-12(35-2)13(9-11)36-3;3-2(4,5)1(6)7/h5-6,9-10,15-17,21,33-34H,4,7-8H2,1-3H3,(H3,23,24,26,27);(H,6,7)/t15-,16+,17-,21+;/m0./s1.

What are the key properties of (2R,3R,4S,5R)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?

(2R,3R,4S,5R)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid has a molecular weight of 626.55 g/mol, XLogP of 0.71, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70025964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).