2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid

C17H19F3N5O4PS — CID 24886969

IUPAC2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid
SMILESCOc1ccc(Sc2nc(N)nc3c2ncn3CCOCP(=O)(O)CC(F)(F)F)cc1
InChIInChI=1S/C17H19F3N5O4PS/c1-28-11-2-4-12(5-3-11)31-15-13-14(23-16(21)24-15)25(9-22-13)6-7-29-10-30(26,27)8-17(18,19)20/h2-5,9H,6-8,10H2,1H3,(H,26,27)(H2,21,23,24)
InChIKeyWZHCVYZHNGZGTI-UHFFFAOYSA-N
MW477.41 g/mol
LogP3.38
Rot. Bonds9

About 2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid

2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid (PubChem CID 24886969) has the molecular formula C17H19F3N5O4PS and a molecular weight of 477.41 g/mol. Its IUPAC name is 2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid.

Molecular Properties

Compound Name2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid
PubChem CID24886969
Molecular FormulaC17H19F3N5O4PS
Molecular Weight477.41 g/mol
Exact Mass477.08
IUPAC Name2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid
SMILESCOc1ccc(Sc2nc(N)nc3c2ncn3CCOCP(=O)(O)CC(F)(F)F)cc1
InChIInChI=1S/C17H19F3N5O4PS/c1-28-11-2-4-12(5-3-11)31-15-13-14(23-16(21)24-15)25(9-22-13)6-7-29-10-30(26,27)8-17(18,19)20/h2-5,9H,6-8,10H2,1H3,(H,26,27)(H2,21,23,24)
InChIKeyWZHCVYZHNGZGTI-UHFFFAOYSA-N
XLogP3.38
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid 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 2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid?
The IUPAC name of 2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid (CID 24886969) is 2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid.
What is the SMILES notation for 2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid?
The canonical SMILES for 2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid is COc1ccc(Sc2nc(N)nc3c2ncn3CCOCP(=O)(O)CC(F)(F)F)cc1.
What is the InChIKey of 2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid?
The InChIKey is WZHCVYZHNGZGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N5O4PS/c1-28-11-2-4-12(5-3-11)31-15-13-14(23-16(21)24-15)25(9-22-13)6-7-29-10-30(26,27)8-17(18,19)20/h2-5,9H,6-8,10H2,1H3,(H,26,27)(H2,21,23,24).
What are the key properties of 2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid?
2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid has a molecular weight of 477.41 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid is sourced from PubChem (CID 24886969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).