About 1-(3-hydroxypropyl)-3-(iodomethyl)-7-[(6-methyl-3-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
1-(3-hydroxypropyl)-3-(iodomethyl)-7-[(6-methyl-3-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 129113408) has the molecular formula C23H21F3IN5O5
and a molecular weight of 631.35 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-(iodomethyl)-7-[(6-methyl-3-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
Molecular Properties
| Compound Name | 1-(3-hydroxypropyl)-3-(iodomethyl)-7-[(6-methyl-3-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione |
|---|
| PubChem CID | 129113408 |
|---|
| Molecular Formula | C23H21F3IN5O5 |
|---|
| Molecular Weight | 631.35 g/mol |
|---|
| Exact Mass | 631.05 |
|---|
| IUPAC Name | 1-(3-hydroxypropyl)-3-(iodomethyl)-7-[(6-methyl-3-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione |
|---|
| SMILES | Cc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3CI)cn1 |
|---|
| InChI | InChI=1S/C23H21F3IN5O5/c1-14-6-7-15(11-28-14)12-31-18-19(32(13-27)22(35)30(20(18)34)8-3-9-33)29-21(31)36-16-4-2-5-17(10-16)37-23(24,25)26/h2,4-7,10-11,33H,3,8-9,12-13H2,1H3 |
|---|
| InChIKey | BRDZBBSNHYLBGL-UHFFFAOYSA-N |
|---|
| XLogP | 3.58 |
|---|
| TPSA | 113.40 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 631.35 |
| LogP ≤ 5 | 3.58 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
|---|
Analyze 1-(3-hydroxypropyl)-3-(iodomethyl)-7-[(6-methyl-3-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 1-(3-hydroxypropyl)-3-(iodomethyl)-7-[(6-methyl-3-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 1-(3-hydroxypropyl)-3-(iodomethyl)-7-[(6-methyl-3-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 129113408) is 1-(3-hydroxypropyl)-3-(iodomethyl)-7-[(6-methyl-3-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-(iodomethyl)-7-[(6-methyl-3-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 1-(3-hydroxypropyl)-3-(iodomethyl)-7-[(6-methyl-3-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is Cc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3CI)cn1.
What is the InChIKey of 1-(3-hydroxypropyl)-3-(iodomethyl)-7-[(6-methyl-3-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is BRDZBBSNHYLBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3IN5O5/c1-14-6-7-15(11-28-14)12-31-18-19(32(13-27)22(35)30(20(18)34)8-3-9-33)29-21(31)36-16-4-2-5-17(10-16)37-23(24,25)26/h2,4-7,10-11,33H,3,8-9,12-13H2,1H3.
What are the key properties of 1-(3-hydroxypropyl)-3-(iodomethyl)-7-[(6-methyl-3-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
1-(3-hydroxypropyl)-3-(iodomethyl)-7-[(6-methyl-3-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 631.35 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-(iodomethyl)-7-[(6-methyl-3-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 129113408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).