2-[2-amino-6-(benzotriazol-1-yloxy)purin-9-yl]ethoxymethylphosphonic acid

C14H15N8O5P — CID 118972725

IUPAC2-[2-amino-6-(benzotriazol-1-yloxy)purin-9-yl]ethoxymethylphosphonic acid
SMILESNc1nc(On2nnc3ccccc32)c2ncn(CCOCP(=O)(O)O)c2n1
InChIInChI=1S/C14H15N8O5P/c15-14-17-12-11(16-7-21(12)5-6-26-8-28(23,24)25)13(18-14)27-22-10-4-2-1-3-9(10)19-20-22/h1-4,7H,5-6,8H2,(H2,15,17,18)(H2,23,24,25)
InChIKeyWGGFJFLAZNJBBH-UHFFFAOYSA-N
MW406.30 g/mol
LogP0.15
Rot. Bonds7

About 2-[2-amino-6-(benzotriazol-1-yloxy)purin-9-yl]ethoxymethylphosphonic acid

2-[2-amino-6-(benzotriazol-1-yloxy)purin-9-yl]ethoxymethylphosphonic acid (PubChem CID 118972725) has the molecular formula C14H15N8O5P and a molecular weight of 406.30 g/mol. Its IUPAC name is 2-[2-amino-6-(benzotriazol-1-yloxy)purin-9-yl]ethoxymethylphosphonic acid.

Molecular Properties

Compound Name2-[2-amino-6-(benzotriazol-1-yloxy)purin-9-yl]ethoxymethylphosphonic acid
PubChem CID118972725
Molecular FormulaC14H15N8O5P
Molecular Weight406.30 g/mol
Exact Mass406.09
IUPAC Name2-[2-amino-6-(benzotriazol-1-yloxy)purin-9-yl]ethoxymethylphosphonic acid
SMILESNc1nc(On2nnc3ccccc32)c2ncn(CCOCP(=O)(O)O)c2n1
InChIInChI=1S/C14H15N8O5P/c15-14-17-12-11(16-7-21(12)5-6-26-8-28(23,24)25)13(18-14)27-22-10-4-2-1-3-9(10)19-20-22/h1-4,7H,5-6,8H2,(H2,15,17,18)(H2,23,24,25)
InChIKeyWGGFJFLAZNJBBH-UHFFFAOYSA-N
XLogP0.15
TPSA176.32 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.30
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-(benzotriazol-1-yloxy)purin-9-yl]ethoxymethylphosphonic acid?
The IUPAC name of 2-[2-amino-6-(benzotriazol-1-yloxy)purin-9-yl]ethoxymethylphosphonic acid (CID 118972725) is 2-[2-amino-6-(benzotriazol-1-yloxy)purin-9-yl]ethoxymethylphosphonic acid.
What is the SMILES notation for 2-[2-amino-6-(benzotriazol-1-yloxy)purin-9-yl]ethoxymethylphosphonic acid?
The canonical SMILES for 2-[2-amino-6-(benzotriazol-1-yloxy)purin-9-yl]ethoxymethylphosphonic acid is Nc1nc(On2nnc3ccccc32)c2ncn(CCOCP(=O)(O)O)c2n1.
What is the InChIKey of 2-[2-amino-6-(benzotriazol-1-yloxy)purin-9-yl]ethoxymethylphosphonic acid?
The InChIKey is WGGFJFLAZNJBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N8O5P/c15-14-17-12-11(16-7-21(12)5-6-26-8-28(23,24)25)13(18-14)27-22-10-4-2-1-3-9(10)19-20-22/h1-4,7H,5-6,8H2,(H2,15,17,18)(H2,23,24,25).
What are the key properties of 2-[2-amino-6-(benzotriazol-1-yloxy)purin-9-yl]ethoxymethylphosphonic acid?
2-[2-amino-6-(benzotriazol-1-yloxy)purin-9-yl]ethoxymethylphosphonic acid has a molecular weight of 406.30 g/mol, XLogP of 0.15, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-6-(benzotriazol-1-yloxy)purin-9-yl]ethoxymethylphosphonic acid is sourced from PubChem (CID 118972725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).