[2-(2-aminopurin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate

C17H19FN5O5P — CID 19018867

IUPAC[2-(2-aminopurin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate
SMILESNc1ncc2ncn(C3CC(CO)C3COP(=O)(O)Oc3cccc(F)c3)c2n1
InChIInChI=1S/C17H19FN5O5P/c18-11-2-1-3-12(5-11)28-29(25,26)27-8-13-10(7-24)4-15(13)23-9-21-14-6-20-17(19)22-16(14)23/h1-3,5-6,9-10,13,15,24H,4,7-8H2,(H,25,26)(H2,19,20,22)
InChIKeyQTKFSEGGZUKHKA-UHFFFAOYSA-N
MW423.34 g/mol
LogP1.91
Rot. Bonds7

About [2-(2-aminopurin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate

[2-(2-aminopurin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate (PubChem CID 19018867) has the molecular formula C17H19FN5O5P and a molecular weight of 423.34 g/mol. Its IUPAC name is [2-(2-aminopurin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate.

Molecular Properties

Compound Name[2-(2-aminopurin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate
PubChem CID19018867
Molecular FormulaC17H19FN5O5P
Molecular Weight423.34 g/mol
Exact Mass423.11
IUPAC Name[2-(2-aminopurin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate
SMILESNc1ncc2ncn(C3CC(CO)C3COP(=O)(O)Oc3cccc(F)c3)c2n1
InChIInChI=1S/C17H19FN5O5P/c18-11-2-1-3-12(5-11)28-29(25,26)27-8-13-10(7-24)4-15(13)23-9-21-14-6-20-17(19)22-16(14)23/h1-3,5-6,9-10,13,15,24H,4,7-8H2,(H,25,26)(H2,19,20,22)
InChIKeyQTKFSEGGZUKHKA-UHFFFAOYSA-N
XLogP1.91
TPSA145.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-(2-aminopurin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate 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-aminopurin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate?
The IUPAC name of [2-(2-aminopurin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate (CID 19018867) is [2-(2-aminopurin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate.
What is the SMILES notation for [2-(2-aminopurin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate?
The canonical SMILES for [2-(2-aminopurin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate is Nc1ncc2ncn(C3CC(CO)C3COP(=O)(O)Oc3cccc(F)c3)c2n1.
What is the InChIKey of [2-(2-aminopurin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate?
The InChIKey is QTKFSEGGZUKHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN5O5P/c18-11-2-1-3-12(5-11)28-29(25,26)27-8-13-10(7-24)4-15(13)23-9-21-14-6-20-17(19)22-16(14)23/h1-3,5-6,9-10,13,15,24H,4,7-8H2,(H,25,26)(H2,19,20,22).
What are the key properties of [2-(2-aminopurin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate?
[2-(2-aminopurin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate has a molecular weight of 423.34 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminopurin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate is sourced from PubChem (CID 19018867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).