2-[2-amino-6-(2,2,2-trifluoroethylamino)purin-9-yl]ethoxymethylphosphonic acid

C10H14F3N6O4P — CID 508337

IUPAC2-[2-amino-6-(2,2,2-trifluoroethylamino)purin-9-yl]ethoxymethylphosphonic acid
SMILESNc1nc(NCC(F)(F)F)c2ncn(CCOCP(=O)(O)O)c2n1
InChIInChI=1S/C10H14F3N6O4P/c11-10(12,13)3-15-7-6-8(18-9(14)17-7)19(4-16-6)1-2-23-5-24(20,21)22/h4H,1-3,5H2,(H2,20,21,22)(H3,14,15,17,18)
InChIKeyVFOXDAHCGDXOMK-UHFFFAOYSA-N
MW370.23 g/mol
LogP0.53
Rot. Bonds7

About 2-[2-amino-6-(2,2,2-trifluoroethylamino)purin-9-yl]ethoxymethylphosphonic acid

2-[2-amino-6-(2,2,2-trifluoroethylamino)purin-9-yl]ethoxymethylphosphonic acid (PubChem CID 508337) has the molecular formula C10H14F3N6O4P and a molecular weight of 370.23 g/mol. Its IUPAC name is 2-[2-amino-6-(2,2,2-trifluoroethylamino)purin-9-yl]ethoxymethylphosphonic acid.

Molecular Properties

Compound Name2-[2-amino-6-(2,2,2-trifluoroethylamino)purin-9-yl]ethoxymethylphosphonic acid
PubChem CID508337
Molecular FormulaC10H14F3N6O4P
Molecular Weight370.23 g/mol
Exact Mass370.08
IUPAC Name2-[2-amino-6-(2,2,2-trifluoroethylamino)purin-9-yl]ethoxymethylphosphonic acid
SMILESNc1nc(NCC(F)(F)F)c2ncn(CCOCP(=O)(O)O)c2n1
InChIInChI=1S/C10H14F3N6O4P/c11-10(12,13)3-15-7-6-8(18-9(14)17-7)19(4-16-6)1-2-23-5-24(20,21)22/h4H,1-3,5H2,(H2,20,21,22)(H3,14,15,17,18)
InChIKeyVFOXDAHCGDXOMK-UHFFFAOYSA-N
XLogP0.53
TPSA148.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-(2,2,2-trifluoroethylamino)purin-9-yl]ethoxymethylphosphonic acid?
The IUPAC name of 2-[2-amino-6-(2,2,2-trifluoroethylamino)purin-9-yl]ethoxymethylphosphonic acid (CID 508337) is 2-[2-amino-6-(2,2,2-trifluoroethylamino)purin-9-yl]ethoxymethylphosphonic acid.
What is the SMILES notation for 2-[2-amino-6-(2,2,2-trifluoroethylamino)purin-9-yl]ethoxymethylphosphonic acid?
The canonical SMILES for 2-[2-amino-6-(2,2,2-trifluoroethylamino)purin-9-yl]ethoxymethylphosphonic acid is Nc1nc(NCC(F)(F)F)c2ncn(CCOCP(=O)(O)O)c2n1.
What is the InChIKey of 2-[2-amino-6-(2,2,2-trifluoroethylamino)purin-9-yl]ethoxymethylphosphonic acid?
The InChIKey is VFOXDAHCGDXOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N6O4P/c11-10(12,13)3-15-7-6-8(18-9(14)17-7)19(4-16-6)1-2-23-5-24(20,21)22/h4H,1-3,5H2,(H2,20,21,22)(H3,14,15,17,18).
What are the key properties of 2-[2-amino-6-(2,2,2-trifluoroethylamino)purin-9-yl]ethoxymethylphosphonic acid?
2-[2-amino-6-(2,2,2-trifluoroethylamino)purin-9-yl]ethoxymethylphosphonic acid has a molecular weight of 370.23 g/mol, XLogP of 0.53, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-6-(2,2,2-trifluoroethylamino)purin-9-yl]ethoxymethylphosphonic acid is sourced from PubChem (CID 508337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).