[(2R,5R)-2-ethyl-5-[6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylamino)purin-9-yl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate

C21H19F17N5O6P — CID 162569232

IUPAC[(2R,5R)-2-ethyl-5-[6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylamino)purin-9-yl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate
SMILESCC[C@H]1O[C@@H](n2cnc3c(NC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ncnc32)C(OC)C1OP(=O)(O)OC
InChIInChI=1S/C21H19F17N5O6P/c1-4-7-9(49-50(44,45)47-3)10(46-2)13(48-7)43-6-41-8-11(39-5-40-12(8)43)42-21(37,38)19(32,33)17(28,29)15(24,25)14(22,23)16(26,27)18(30,31)20(34,35)36/h5-7,9-10,13H,4H2,1-3H3,(H,44,45)(H,39,40,42)/t7-,9?,10?,13-/m1/s1
InChIKeyBQHQGNKYFFEXBO-QQNFCMCUSA-N
MW791.35 g/mol
LogP6.66
Rot. Bonds14

About [(2R,5R)-2-ethyl-5-[6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylamino)purin-9-yl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate

[(2R,5R)-2-ethyl-5-[6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylamino)purin-9-yl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate (PubChem CID 162569232) has the molecular formula C21H19F17N5O6P and a molecular weight of 791.35 g/mol. Its IUPAC name is [(2R,5R)-2-ethyl-5-[6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylamino)purin-9-yl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,5R)-2-ethyl-5-[6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylamino)purin-9-yl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate
PubChem CID162569232
Molecular FormulaC21H19F17N5O6P
Molecular Weight791.35 g/mol
Exact Mass791.08
IUPAC Name[(2R,5R)-2-ethyl-5-[6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylamino)purin-9-yl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate
SMILESCC[C@H]1O[C@@H](n2cnc3c(NC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ncnc32)C(OC)C1OP(=O)(O)OC
InChIInChI=1S/C21H19F17N5O6P/c1-4-7-9(49-50(44,45)47-3)10(46-2)13(48-7)43-6-41-8-11(39-5-40-12(8)43)42-21(37,38)19(32,33)17(28,29)15(24,25)14(22,23)16(26,27)18(30,31)20(34,35)36/h5-7,9-10,13H,4H2,1-3H3,(H,44,45)(H,39,40,42)/t7-,9?,10?,13-/m1/s1
InChIKeyBQHQGNKYFFEXBO-QQNFCMCUSA-N
XLogP6.66
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.35
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,5R)-2-ethyl-5-[6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylamino)purin-9-yl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate with MolForge

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Related Compounds

[(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] methyl hydrogen phosphate
CID 177366134
2-amino-9-[(2R,4S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]-1H-purin-6-one;[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] methyl hydrogen phosphate;9-[(2R,4S,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]purin-6-amine
CID 159015180
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-methylphosphinic acid
CID 167019035
N-[9-[(2R,3R,4R,5R)-5-ethyl-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 170290375
[(2R,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate
CID 173465350
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate
CID 163578547
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate
CID 177099480
[(2R,4S,5R)-4-[2-(2-aminoethoxy)ethoxymethoxy]-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate
CID 177107764
[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid
CID 169016880
[(2R,4S,5R)-3,4-dimethoxy-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 153285987
N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]acetamide
CID 177270494
2-[6-(cyclopentylamino)purin-9-yl]-5-ethyloxolane-3,4-diol
CID 76777733

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-ethyl-5-[6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylamino)purin-9-yl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate?
The IUPAC name of [(2R,5R)-2-ethyl-5-[6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylamino)purin-9-yl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate (CID 162569232) is [(2R,5R)-2-ethyl-5-[6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylamino)purin-9-yl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate.
What is the SMILES notation for [(2R,5R)-2-ethyl-5-[6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylamino)purin-9-yl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate?
The canonical SMILES for [(2R,5R)-2-ethyl-5-[6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylamino)purin-9-yl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate is CC[C@H]1O[C@@H](n2cnc3c(NC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ncnc32)C(OC)C1OP(=O)(O)OC.
What is the InChIKey of [(2R,5R)-2-ethyl-5-[6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylamino)purin-9-yl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate?
The InChIKey is BQHQGNKYFFEXBO-QQNFCMCUSA-N. The full InChI is InChI=1S/C21H19F17N5O6P/c1-4-7-9(49-50(44,45)47-3)10(46-2)13(48-7)43-6-41-8-11(39-5-40-12(8)43)42-21(37,38)19(32,33)17(28,29)15(24,25)14(22,23)16(26,27)18(30,31)20(34,35)36/h5-7,9-10,13H,4H2,1-3H3,(H,44,45)(H,39,40,42)/t7-,9?,10?,13-/m1/s1.
What are the key properties of [(2R,5R)-2-ethyl-5-[6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylamino)purin-9-yl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate?
[(2R,5R)-2-ethyl-5-[6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylamino)purin-9-yl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate has a molecular weight of 791.35 g/mol, XLogP of 6.66, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-ethyl-5-[6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylamino)purin-9-yl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate is sourced from PubChem (CID 162569232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).