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

C19H23F3N5O4PS — CID 24885544

IUPAC2-[2-amino-6-(3-propoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid
SMILESCCCOc1cccc(Sc2nc(N)nc3c2ncn3CCOCP(=O)(O)CC(F)(F)F)c1
InChIInChI=1S/C19H23F3N5O4PS/c1-2-7-31-13-4-3-5-14(9-13)33-17-15-16(25-18(23)26-17)27(11-24-15)6-8-30-12-32(28,29)10-19(20,21)22/h3-5,9,11H,2,6-8,10,12H2,1H3,(H,28,29)(H2,23,25,26)
InChIKeyWBELDPOKYUHZKR-UHFFFAOYSA-N
MW505.46 g/mol
LogP4.16
Rot. Bonds11

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

2-[2-amino-6-(3-propoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid (PubChem CID 24885544) has the molecular formula C19H23F3N5O4PS and a molecular weight of 505.46 g/mol. Its IUPAC name is 2-[2-amino-6-(3-propoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid.

Molecular Properties

Compound Name2-[2-amino-6-(3-propoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid
PubChem CID24885544
Molecular FormulaC19H23F3N5O4PS
Molecular Weight505.46 g/mol
Exact Mass505.12
IUPAC Name2-[2-amino-6-(3-propoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid
SMILESCCCOc1cccc(Sc2nc(N)nc3c2ncn3CCOCP(=O)(O)CC(F)(F)F)c1
InChIInChI=1S/C19H23F3N5O4PS/c1-2-7-31-13-4-3-5-14(9-13)33-17-15-16(25-18(23)26-17)27(11-24-15)6-8-30-12-32(28,29)10-19(20,21)22/h3-5,9,11H,2,6-8,10,12H2,1H3,(H,28,29)(H2,23,25,26)
InChIKeyWBELDPOKYUHZKR-UHFFFAOYSA-N
XLogP4.16
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.46
LogP ≤ 54.16
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-6-(3-propoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid?
The IUPAC name of 2-[2-amino-6-(3-propoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid (CID 24885544) is 2-[2-amino-6-(3-propoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid.
What is the SMILES notation for 2-[2-amino-6-(3-propoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid?
The canonical SMILES for 2-[2-amino-6-(3-propoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid is CCCOc1cccc(Sc2nc(N)nc3c2ncn3CCOCP(=O)(O)CC(F)(F)F)c1.
What is the InChIKey of 2-[2-amino-6-(3-propoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid?
The InChIKey is WBELDPOKYUHZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N5O4PS/c1-2-7-31-13-4-3-5-14(9-13)33-17-15-16(25-18(23)26-17)27(11-24-15)6-8-30-12-32(28,29)10-19(20,21)22/h3-5,9,11H,2,6-8,10,12H2,1H3,(H,28,29)(H2,23,25,26).
What are the key properties of 2-[2-amino-6-(3-propoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid?
2-[2-amino-6-(3-propoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid has a molecular weight of 505.46 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-6-(3-propoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid is sourced from PubChem (CID 24885544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).