N-[2-benzamido-9-[(2R,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide

C26H23FN6O5 — CID 175677832

IUPACN-[2-benzamido-9-[(2R,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILESC=C[C@]1(CO)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)nc(NC(=O)c4ccccc4)nc32)[C@H](F)[C@@H]1O
InChIInChI=1S/C26H23FN6O5/c1-2-26(13-34)19(35)17(27)24(38-26)33-14-28-18-20(29-22(36)15-9-5-3-6-10-15)30-25(31-21(18)33)32-23(37)16-11-7-4-8-12-16/h2-12,14,17,19,24,34-35H,1,13H2,(H2,29,30,31,32,36,37)/t17-,19+,24-,26-/m1/s1
InChIKeyWXBOWUJTRNWORO-CZMYDKJZSA-N
MW518.51 g/mol
LogP2.48
Rot. Bonds7

About N-[2-benzamido-9-[(2R,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide

N-[2-benzamido-9-[(2R,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 175677832) has the molecular formula C26H23FN6O5 and a molecular weight of 518.51 g/mol. Its IUPAC name is N-[2-benzamido-9-[(2R,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[2-benzamido-9-[(2R,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
PubChem CID175677832
Molecular FormulaC26H23FN6O5
Molecular Weight518.51 g/mol
Exact Mass518.17
IUPAC NameN-[2-benzamido-9-[(2R,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILESC=C[C@]1(CO)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)nc(NC(=O)c4ccccc4)nc32)[C@H](F)[C@@H]1O
InChIInChI=1S/C26H23FN6O5/c1-2-26(13-34)19(35)17(27)24(38-26)33-14-28-18-20(29-22(36)15-9-5-3-6-10-15)30-25(31-21(18)33)32-23(37)16-11-7-4-8-12-16/h2-12,14,17,19,24,34-35H,1,13H2,(H2,29,30,31,32,36,37)/t17-,19+,24-,26-/m1/s1
InChIKeyWXBOWUJTRNWORO-CZMYDKJZSA-N
XLogP2.48
TPSA151.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.51
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(dimethylamino)-9-[(2R,3S,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide
CID 140833314
N-[2-benzamido-9-[(2S,4S)-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 57269450
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,5S)-5-ethenyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide
CID 134165906
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,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 126544773
N-[9-[(2R,3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 142536252
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 175295617
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
N-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]purin-6-yl]benzamide
CID 10971004

Frequently Asked Questions

What is the IUPAC name of N-[2-benzamido-9-[(2R,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[2-benzamido-9-[(2R,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide (CID 175677832) is N-[2-benzamido-9-[(2R,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[2-benzamido-9-[(2R,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[2-benzamido-9-[(2R,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide is C=C[C@]1(CO)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)nc(NC(=O)c4ccccc4)nc32)[C@H](F)[C@@H]1O.
What is the InChIKey of N-[2-benzamido-9-[(2R,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is WXBOWUJTRNWORO-CZMYDKJZSA-N. The full InChI is InChI=1S/C26H23FN6O5/c1-2-26(13-34)19(35)17(27)24(38-26)33-14-28-18-20(29-22(36)15-9-5-3-6-10-15)30-25(31-21(18)33)32-23(37)16-11-7-4-8-12-16/h2-12,14,17,19,24,34-35H,1,13H2,(H2,29,30,31,32,36,37)/t17-,19+,24-,26-/m1/s1.
What are the key properties of N-[2-benzamido-9-[(2R,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
N-[2-benzamido-9-[(2R,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 518.51 g/mol, XLogP of 2.48, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-benzamido-9-[(2R,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 175677832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).