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

C19H20FN5O4 — CID 167387603

IUPACN-ethyl-N-[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILESCCN(C(=O)c1ccccc1)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(O)[C@@H]1F
InChIInChI=1S/C19H20FN5O4/c1-2-24(18(28)11-6-4-3-5-7-11)16-14-17(22-9-21-16)25(10-23-14)19-13(20)15(27)12(8-26)29-19/h3-7,9-10,12-13,15,19,26-27H,2,8H2,1H3/t12-,13+,15?,19-/m1/s1
InChIKeyDEMUOAYZAVWRFM-UMLFHBNUSA-N
MW401.40 g/mol
LogP1.08
Rot. Bonds5

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

N-ethyl-N-[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 167387603) has the molecular formula C19H20FN5O4 and a molecular weight of 401.40 g/mol. Its IUPAC name is N-ethyl-N-[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-ethyl-N-[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
PubChem CID167387603
Molecular FormulaC19H20FN5O4
Molecular Weight401.40 g/mol
Exact Mass401.15
IUPAC NameN-ethyl-N-[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILESCCN(C(=O)c1ccccc1)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(O)[C@@H]1F
InChIInChI=1S/C19H20FN5O4/c1-2-24(18(28)11-6-4-3-5-7-11)16-14-17(22-9-21-16)25(10-23-14)19-13(20)15(27)12(8-26)29-19/h3-7,9-10,12-13,15,19,26-27H,2,8H2,1H3/t12-,13+,15?,19-/m1/s1
InChIKeyDEMUOAYZAVWRFM-UMLFHBNUSA-N
XLogP1.08
TPSA113.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 144683634
N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 135313862
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
2-[[[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-methylcarbamoyl]amino]acetic acid
CID 176801456
[(2R,3R,4R,5R)-4-benzoyloxy-5-[6-(dibenzoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 11479468
(2R,3R,4S,5R)-5-(6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 10517505
(2R,3R,4S,5R)-2-[6-[benzyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11326199
(2R,3S,5R)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90084187
N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-[decyl-(1,3-dioxoisoindol-2-yl)amino]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 54101084
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]purin-9-yl]oxolane-3,4-diol
CID 71267798
N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 163478876

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-ethyl-N-[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide (CID 167387603) is N-ethyl-N-[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-ethyl-N-[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-ethyl-N-[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide is CCN(C(=O)c1ccccc1)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(O)[C@@H]1F.
What is the InChIKey of N-ethyl-N-[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is DEMUOAYZAVWRFM-UMLFHBNUSA-N. The full InChI is InChI=1S/C19H20FN5O4/c1-2-24(18(28)11-6-4-3-5-7-11)16-14-17(22-9-21-16)25(10-23-14)19-13(20)15(27)12(8-26)29-19/h3-7,9-10,12-13,15,19,26-27H,2,8H2,1H3/t12-,13+,15?,19-/m1/s1.
What are the key properties of N-ethyl-N-[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
N-ethyl-N-[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 401.40 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 167387603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).