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

C19H19FN5O4P — CID 71036670

IUPACN-[9-[(2R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-2,5-dihydrofuran-2-yl]purin-6-yl]benzamide
SMILESCP(C)(=O)CO[C@@H]1C=C(F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O1
InChIInChI=1S/C19H19FN5O4P/c1-30(2,27)11-28-14-8-13(20)19(29-14)25-10-23-15-16(21-9-22-17(15)25)24-18(26)12-6-4-3-5-7-12/h3-10,14,19H,11H2,1-2H3,(H,21,22,24,26)/t14-,19+/m0/s1
InChIKeyFUXCVKJJZOAQIR-IFXJQAMLSA-N
MW431.36 g/mol
LogP3.38
Rot. Bonds6

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

N-[9-[(2R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-2,5-dihydrofuran-2-yl]purin-6-yl]benzamide (PubChem CID 71036670) has the molecular formula C19H19FN5O4P and a molecular weight of 431.36 g/mol. Its IUPAC name is N-[9-[(2R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-2,5-dihydrofuran-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-2,5-dihydrofuran-2-yl]purin-6-yl]benzamide
PubChem CID71036670
Molecular FormulaC19H19FN5O4P
Molecular Weight431.36 g/mol
Exact Mass431.12
IUPAC NameN-[9-[(2R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-2,5-dihydrofuran-2-yl]purin-6-yl]benzamide
SMILESCP(C)(=O)CO[C@@H]1C=C(F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O1
InChIInChI=1S/C19H19FN5O4P/c1-30(2,27)11-28-14-8-13(20)19(29-14)25-10-23-15-16(21-9-22-17(15)25)24-18(26)12-6-4-3-5-7-12/h3-10,14,19H,11H2,1-2H3,(H,21,22,24,26)/t14-,19+/m0/s1
InChIKeyFUXCVKJJZOAQIR-IFXJQAMLSA-N
XLogP3.38
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[9-[(2R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-2,5-dihydrofuran-2-yl]purin-6-yl]benzamide with MolForge

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Related Compounds

[(5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-methyl-oxophosphanium
CID 118246335
N-[9-[(2R,3S,5R)-5-(dimethylphosphorylmethoxy)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 159314215
N-[9-[(2R,3R,4R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-4-iodooxolan-2-yl]purin-6-yl]benzamide
CID 89211495
N-[9-[(2R,3S)-3-ethoxy-4-methyloxetan-2-yl]purin-6-yl]benzamide
CID 126703595
ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanoate
CID 166135808
ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate;dihydrochloride
CID 73352654
[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate
CID 163464988
ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate;propanedioic acid
CID 44603338
[(2S,5R)-5-(6-benzamidopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinate
CID 140680411
cyclopropylmethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 166135844
butyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanoate
CID 46887170
butanedioic acid;ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 44603337

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-2,5-dihydrofuran-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-2,5-dihydrofuran-2-yl]purin-6-yl]benzamide (CID 71036670) is N-[9-[(2R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-2,5-dihydrofuran-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-2,5-dihydrofuran-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-2,5-dihydrofuran-2-yl]purin-6-yl]benzamide is CP(C)(=O)CO[C@@H]1C=C(F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O1.
What is the InChIKey of N-[9-[(2R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-2,5-dihydrofuran-2-yl]purin-6-yl]benzamide?
The InChIKey is FUXCVKJJZOAQIR-IFXJQAMLSA-N. The full InChI is InChI=1S/C19H19FN5O4P/c1-30(2,27)11-28-14-8-13(20)19(29-14)25-10-23-15-16(21-9-22-17(15)25)24-18(26)12-6-4-3-5-7-12/h3-10,14,19H,11H2,1-2H3,(H,21,22,24,26)/t14-,19+/m0/s1.
What are the key properties of N-[9-[(2R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-2,5-dihydrofuran-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-2,5-dihydrofuran-2-yl]purin-6-yl]benzamide has a molecular weight of 431.36 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-2,5-dihydrofuran-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 71036670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).