[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate

C17H19FN5O5P — CID 19018865

IUPAC[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate
SMILESNc1ncnc2c1ncn2C1CC(COP(=O)(O)Oc2ccc(F)cc2)C1CO
InChIInChI=1S/C17H19FN5O5P/c18-11-1-3-12(4-2-11)28-29(25,26)27-7-10-5-14(13(10)6-24)23-9-22-15-16(19)20-8-21-17(15)23/h1-4,8-10,13-14,24H,5-7H2,(H,25,26)(H2,19,20,21)
InChIKeyDPCAGRUQTUSMNJ-UHFFFAOYSA-N
MW423.34 g/mol
LogP1.91
Rot. Bonds7

About [3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate

[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate (PubChem CID 19018865) has the molecular formula C17H19FN5O5P and a molecular weight of 423.34 g/mol. Its IUPAC name is [3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate.

Molecular Properties

Compound Name[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate
PubChem CID19018865
Molecular FormulaC17H19FN5O5P
Molecular Weight423.34 g/mol
Exact Mass423.11
IUPAC Name[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate
SMILESNc1ncnc2c1ncn2C1CC(COP(=O)(O)Oc2ccc(F)cc2)C1CO
InChIInChI=1S/C17H19FN5O5P/c18-11-1-3-12(4-2-11)28-29(25,26)27-7-10-5-14(13(10)6-24)23-9-22-15-16(19)20-8-21-17(15)23/h1-4,8-10,13-14,24H,5-7H2,(H,25,26)(H2,19,20,21)
InChIKeyDPCAGRUQTUSMNJ-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'}

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Related Compounds

[3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate
CID 19018885
[2-(6-aminopurin-9-yl)-4-[[(3-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate
CID 19018837
[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methanol
CID 10562568
[[(1R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dimethoxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 154589599
[(2R,3S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl dihydrogen phosphate
CID 15954478
[[(1S,2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135505840
[(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl 1-methyl-4H-pyridine-3-carboxylate
CID 67843774
[[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]-hydroxymethyl]-ethoxyphosphinic acid
CID 57187218
[4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]methanol
CID 10105922
[(1R,2R,4S,5S)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]methanol
CID 101208456
[(1R,2S,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentyl] [(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl hydrogen phosphate
CID 145459094
[(1S,2S,3R)-3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate
CID 67750175

Frequently Asked Questions

What is the IUPAC name of [3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate?
The IUPAC name of [3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate (CID 19018865) is [3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate.
What is the SMILES notation for [3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate?
The canonical SMILES for [3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate is Nc1ncnc2c1ncn2C1CC(COP(=O)(O)Oc2ccc(F)cc2)C1CO.
What is the InChIKey of [3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate?
The InChIKey is DPCAGRUQTUSMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN5O5P/c18-11-1-3-12(4-2-11)28-29(25,26)27-7-10-5-14(13(10)6-24)23-9-22-15-16(19)20-8-21-17(15)23/h1-4,8-10,13-14,24H,5-7H2,(H,25,26)(H2,19,20,21).
What are the key properties of [3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate?
[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-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 [3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate is sourced from PubChem (CID 19018865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).