N-[9-[(2R,3R,4R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-4-iodooxolan-2-yl]purin-6-yl]benzamide

C19H20FIN5O4P — CID 89211495

IUPACN-[9-[(2R,3R,4R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-4-iodooxolan-2-yl]purin-6-yl]benzamide
SMILESCP(C)(=O)CO[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)[C@@H]1I
InChIInChI=1S/C19H20FIN5O4P/c1-31(2,28)10-29-19-13(21)12(20)18(30-19)26-9-24-14-15(22-8-23-16(14)26)25-17(27)11-6-4-3-5-7-11/h3-9,12-13,18-19H,10H2,1-2H3,(H,22,23,25,27)/t12-,13-,18+,19-/m0/s1
InChIKeySCQCWFMFYSGTLF-WXPXUSHHSA-N
MW559.28 g/mol
LogP3.67
Rot. Bonds6

About N-[9-[(2R,3R,4R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-4-iodooxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-4-iodooxolan-2-yl]purin-6-yl]benzamide (PubChem CID 89211495) has the molecular formula C19H20FIN5O4P and a molecular weight of 559.28 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-4-iodooxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-4-iodooxolan-2-yl]purin-6-yl]benzamide
PubChem CID89211495
Molecular FormulaC19H20FIN5O4P
Molecular Weight559.28 g/mol
Exact Mass559.03
IUPAC NameN-[9-[(2R,3R,4R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-4-iodooxolan-2-yl]purin-6-yl]benzamide
SMILESCP(C)(=O)CO[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)[C@@H]1I
InChIInChI=1S/C19H20FIN5O4P/c1-31(2,28)10-29-19-13(21)12(20)18(30-19)26-9-24-14-15(22-8-23-16(14)26)25-17(27)11-6-4-3-5-7-11/h3-9,12-13,18-19H,10H2,1-2H3,(H,22,23,25,27)/t12-,13-,18+,19-/m0/s1
InChIKeySCQCWFMFYSGTLF-WXPXUSHHSA-N
XLogP3.67
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.28
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[(2R,3S,5R)-5-(dimethylphosphorylmethoxy)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 159314215
N-[9-[(2R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-2,5-dihydrofuran-2-yl]purin-6-yl]benzamide
CID 71036670
N-[9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 126544773
[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate
CID 163464988
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 174232695
N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 66650745
N-[9-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 165071390
N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 165071389
N-[9-[(2R,3S)-3-ethoxy-4-methyloxetan-2-yl]purin-6-yl]benzamide
CID 126703595
N-[9-[(2R,3R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 158147801
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 175295617
N-[9-[(2R,3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 142536252

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-4-iodooxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,3R,4R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-4-iodooxolan-2-yl]purin-6-yl]benzamide (CID 89211495) is N-[9-[(2R,3R,4R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-4-iodooxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-4-iodooxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3R,4R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-4-iodooxolan-2-yl]purin-6-yl]benzamide is CP(C)(=O)CO[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)[C@@H]1I.
What is the InChIKey of N-[9-[(2R,3R,4R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-4-iodooxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is SCQCWFMFYSGTLF-WXPXUSHHSA-N. The full InChI is InChI=1S/C19H20FIN5O4P/c1-31(2,28)10-29-19-13(21)12(20)18(30-19)26-9-24-14-15(22-8-23-16(14)26)25-17(27)11-6-4-3-5-7-11/h3-9,12-13,18-19H,10H2,1-2H3,(H,22,23,25,27)/t12-,13-,18+,19-/m0/s1.
What are the key properties of N-[9-[(2R,3R,4R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-4-iodooxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3R,4R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-4-iodooxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 559.28 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-4-iodooxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 89211495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).