2-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid

C16H17F3N5O4PS — CID 24887687

IUPAC2-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid
SMILESNc1nc(Sc2cccc(O)c2)c2ncn(CCOCP(=O)(O)CC(F)(F)F)c2n1
InChIInChI=1S/C16H17F3N5O4PS/c17-16(18,19)7-29(26,27)9-28-5-4-24-8-21-12-13(24)22-15(20)23-14(12)30-11-3-1-2-10(25)6-11/h1-3,6,8,25H,4-5,7,9H2,(H,26,27)(H2,20,22,23)
InChIKeyHFENWOTZUPTKBH-UHFFFAOYSA-N
MW463.38 g/mol
LogP3.07
Rot. Bonds8

About 2-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid

2-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid (PubChem CID 24887687) has the molecular formula C16H17F3N5O4PS and a molecular weight of 463.38 g/mol. Its IUPAC name is 2-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid.

Molecular Properties

Compound Name2-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid
PubChem CID24887687
Molecular FormulaC16H17F3N5O4PS
Molecular Weight463.38 g/mol
Exact Mass463.07
IUPAC Name2-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid
SMILESNc1nc(Sc2cccc(O)c2)c2ncn(CCOCP(=O)(O)CC(F)(F)F)c2n1
InChIInChI=1S/C16H17F3N5O4PS/c17-16(18,19)7-29(26,27)9-28-5-4-24-8-21-12-13(24)22-15(20)23-14(12)30-11-3-1-2-10(25)6-11/h1-3,6,8,25H,4-5,7,9H2,(H,26,27)(H2,20,22,23)
InChIKeyHFENWOTZUPTKBH-UHFFFAOYSA-N
XLogP3.07
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 53.07
H-Bond Donors ≤ 53
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-(3-hydroxyphenyl)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

Related Compounds

Alamifovir
CID 491022
Phosphonic acid,P-[[2-[2-amino-6-[(4-methoxyphenyl)thio]-9H-purin-9-yl]ethoxy]methyl]-,bis(2,2,2-trifluoroethyl) ester
CID 213052
9-[2-[Bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(3-methoxyphenyl)sulfanyl-purin-2-amine
CID 492962
9-[2-[Bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(2-methoxyphenyl)sulfanyl-purin-2-amine
CID 492963
9-[2-[Bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(4-ethoxyphenyl)sulfanyl-purin-2-amine
CID 492964
9-[2-[Bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(4-propoxyphenyl)sulfanyl-purin-2-amine
CID 492965
9-[2-[Bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(4-isopropoxyphenyl)sulfanyl-purin-2-amine
CID 492966
9-[2-[Bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(4-butoxyphenyl)sulfanyl-purin-2-amine
CID 492967
9-[2-[Bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(4-isobutoxyphenyl)sulfanyl-purin-2-amine
CID 492968
9-[2-[Bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-[4-(trifluoromethoxy)phenyl]sulfanyl-purin-2-amine
CID 492969
Sodium 2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinate
CID 23690742
9-(2-Isopropoxy-ethyl)-8-(3-methoxy-phenylsulfanyl)-9H-purin-6-ylamine
CID 11428346

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid?
The IUPAC name of 2-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid (CID 24887687) is 2-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid.
What is the SMILES notation for 2-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid?
The canonical SMILES for 2-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid is Nc1nc(Sc2cccc(O)c2)c2ncn(CCOCP(=O)(O)CC(F)(F)F)c2n1.
What is the InChIKey of 2-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid?
The InChIKey is HFENWOTZUPTKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N5O4PS/c17-16(18,19)7-29(26,27)9-28-5-4-24-8-21-12-13(24)22-15(20)23-14(12)30-11-3-1-2-10(25)6-11/h1-3,6,8,25H,4-5,7,9H2,(H,26,27)(H2,20,22,23).
What are the key properties of 2-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid?
2-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid has a molecular weight of 463.38 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid is sourced from PubChem (CID 24887687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).