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

C17H19FN5O5P — CID 19018885

IUPAC[3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate
SMILESNc1ncc2ncn(C3CC(COP(=O)(O)Oc4ccc(F)cc4)C3CO)c2n1
InChIInChI=1S/C17H19FN5O5P/c18-11-1-3-12(4-2-11)28-29(25,26)27-8-10-5-15(13(10)7-24)23-9-21-14-6-20-17(19)22-16(14)23/h1-4,6,9-10,13,15,24H,5,7-8H2,(H,25,26)(H2,19,20,22)
InChIKeyVDAUOAQPYNTMLS-UHFFFAOYSA-N
MW423.34 g/mol
LogP1.91
Rot. Bonds7

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

[3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate (PubChem CID 19018885) has the molecular formula C17H19FN5O5P and a molecular weight of 423.34 g/mol. Its IUPAC name is [3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate.

Molecular Properties

Compound Name[3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate
PubChem CID19018885
Molecular FormulaC17H19FN5O5P
Molecular Weight423.34 g/mol
Exact Mass423.11
IUPAC Name[3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate
SMILESNc1ncc2ncn(C3CC(COP(=O)(O)Oc4ccc(F)cc4)C3CO)c2n1
InChIInChI=1S/C17H19FN5O5P/c18-11-1-3-12(4-2-11)28-29(25,26)27-8-10-5-15(13(10)7-24)23-9-21-14-6-20-17(19)22-16(14)23/h1-4,6,9-10,13,15,24H,5,7-8H2,(H,25,26)(H2,19,20,22)
InChIKeyVDAUOAQPYNTMLS-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

[(1S,2S,3R)-3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate
CID 67750175
[(1S,2S,3R)-3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (2-chlorophenyl) hydrogen phosphate
CID 67750038
[2-(2-aminopurin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (4-chlorophenyl) hydrogen phosphate
CID 19018919
[2-(2-aminopurin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate
CID 19018867
[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate
CID 19018865
[[(1S,2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135505840
[2-(2-aminopurin-9-yl)-3-(hydroxymethyl)cyclopropyl]methanol
CID 57158718
[2-(6-aminopurin-9-yl)-4-[[(3-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate
CID 19018837
[3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (2-fluorophenyl) hydrogen phosphate
CID 135678227
[(2R,3S,5R)-5-(2-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 102355348
2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;phosphoric acid
CID 173009169
[4-[[[[(1R,3S)-3-(2-aminopurin-9-yl)cyclopentyl]methoxy-hydroxyphosphoryl]oxy-[(4-benzoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] benzoate
CID 89143547

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate?
The IUPAC name of [3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate (CID 19018885) is [3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate.
What is the SMILES notation for [3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate?
The canonical SMILES for [3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate is Nc1ncc2ncn(C3CC(COP(=O)(O)Oc4ccc(F)cc4)C3CO)c2n1.
What is the InChIKey of [3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate?
The InChIKey is VDAUOAQPYNTMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN5O5P/c18-11-1-3-12(4-2-11)28-29(25,26)27-8-10-5-15(13(10)7-24)23-9-21-14-6-20-17(19)22-16(14)23/h1-4,6,9-10,13,15,24H,5,7-8H2,(H,25,26)(H2,19,20,22).
What are the key properties of [3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate?
[3-(2-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-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate is sourced from PubChem (CID 19018885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).