[3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (2-fluorophenyl) hydrogen phosphate

C17H21FN5O6P — CID 135678227

IUPAC[3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (2-fluorophenyl) hydrogen phosphate
SMILESNc1nc2c(c(=O)[nH]1)NCN2C1CC(COP(=O)(O)Oc2ccccc2F)C1CO
InChIInChI=1S/C17H21FN5O6P/c18-11-3-1-2-4-13(11)29-30(26,27)28-7-9-5-12(10(9)6-24)23-8-20-14-15(23)21-17(19)22-16(14)25/h1-4,9-10,12,20,24H,5-8H2,(H,26,27)(H3,19,21,22,25)
InChIKeyZWDQSLJECSIKGZ-UHFFFAOYSA-N
MW441.36 g/mol
LogP0.87
Rot. Bonds7

About [3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (2-fluorophenyl) hydrogen phosphate

[3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (2-fluorophenyl) hydrogen phosphate (PubChem CID 135678227) has the molecular formula C17H21FN5O6P and a molecular weight of 441.36 g/mol. Its IUPAC name is [3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (2-fluorophenyl) hydrogen phosphate.

Molecular Properties

Compound Name[3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (2-fluorophenyl) hydrogen phosphate
PubChem CID135678227
Molecular FormulaC17H21FN5O6P
Molecular Weight441.36 g/mol
Exact Mass441.12
IUPAC Name[3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (2-fluorophenyl) hydrogen phosphate
SMILESNc1nc2c(c(=O)[nH]1)NCN2C1CC(COP(=O)(O)Oc2ccccc2F)C1CO
InChIInChI=1S/C17H21FN5O6P/c18-11-3-1-2-4-13(11)29-30(26,27)28-7-9-5-12(10(9)6-24)23-8-20-14-15(23)21-17(19)22-16(14)25/h1-4,9-10,12,20,24H,5-8H2,(H,26,27)(H3,19,21,22,25)
InChIKeyZWDQSLJECSIKGZ-UHFFFAOYSA-N
XLogP0.87
TPSA163.03 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 50.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl ethyl hydrogen phosphate
CID 135678206
[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (4-methoxyphenyl) hydrogen phosphate
CID 135678226
[(1S,2S,3R)-3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (2-chlorophenyl) hydrogen phosphate
CID 67750038
[[(1S,2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135505840
[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate
CID 19018865
[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 135567380
2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;phosphoric acid
CID 173009169
[(1S,2S,3R)-3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate
CID 67750175
[(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 176659735
[(2S,3E,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-(hydroxymethylidene)oxolan-2-yl]methyl dihydrogen phosphite
CID 174014372
2-amino-9-[hydroxy(3-hydroxypropoxy)methyl]-7,8-dihydro-1H-purin-6-one
CID 135668175
[(1R,2S,3R,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentyl] [(1R,2R,3S,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl hydrogen phosphate
CID 145459099

Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (2-fluorophenyl) hydrogen phosphate?
The IUPAC name of [3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (2-fluorophenyl) hydrogen phosphate (CID 135678227) is [3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (2-fluorophenyl) hydrogen phosphate.
What is the SMILES notation for [3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (2-fluorophenyl) hydrogen phosphate?
The canonical SMILES for [3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (2-fluorophenyl) hydrogen phosphate is Nc1nc2c(c(=O)[nH]1)NCN2C1CC(COP(=O)(O)Oc2ccccc2F)C1CO.
What is the InChIKey of [3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (2-fluorophenyl) hydrogen phosphate?
The InChIKey is ZWDQSLJECSIKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN5O6P/c18-11-3-1-2-4-13(11)29-30(26,27)28-7-9-5-12(10(9)6-24)23-8-20-14-15(23)21-17(19)22-16(14)25/h1-4,9-10,12,20,24H,5-8H2,(H,26,27)(H3,19,21,22,25).
What are the key properties of [3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (2-fluorophenyl) hydrogen phosphate?
[3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (2-fluorophenyl) hydrogen phosphate has a molecular weight of 441.36 g/mol, XLogP of 0.87, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (2-fluorophenyl) hydrogen phosphate is sourced from PubChem (CID 135678227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).