N-[9-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide

C19H20FN5O2 — CID 165071390

IUPACN-[9-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide
SMILES[2H]C([2H])(C)[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1C
InChIInChI=1S/C19H20FN5O2/c1-3-13-11(2)14(20)19(27-13)25-10-23-15-16(21-9-22-17(15)25)24-18(26)12-7-5-4-6-8-12/h4-11,13-14,19H,3H2,1-2H3,(H,21,22,24,26)/t11-,13-,14-,19-/m1/s1/i3D2
InChIKeyHUMXAHXZHFSISG-OZBSXHFYSA-N
MW371.41 g/mol
LogP3.36
Rot. Bonds4

About N-[9-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide (PubChem CID 165071390) has the molecular formula C19H20FN5O2 and a molecular weight of 371.41 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide
PubChem CID165071390
Molecular FormulaC19H20FN5O2
Molecular Weight371.41 g/mol
Exact Mass371.17
IUPAC NameN-[9-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide
SMILES[2H]C([2H])(C)[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1C
InChIInChI=1S/C19H20FN5O2/c1-3-13-11(2)14(20)19(27-13)25-10-23-15-16(21-9-22-17(15)25)24-18(26)12-7-5-4-6-8-12/h4-11,13-14,19H,3H2,1-2H3,(H,21,22,24,26)/t11-,13-,14-,19-/m1/s1/i3D2
InChIKeyHUMXAHXZHFSISG-OZBSXHFYSA-N
XLogP3.36
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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,4R,5R)-5-ethyl-4-hydroxy-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 167636315
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
[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate
CID 163464988
N-[9-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 13009043
N-[9-[(2R,3R,4R,5R)-5-ethyl-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 170290375
N-[9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,5R)-5-ethyl-3-fluoro-4-oxooxolan-2-yl]purin-6-yl]benzamide
CID 163435381
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,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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide (CID 165071390) is N-[9-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide is [2H]C([2H])(C)[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1C.
What is the InChIKey of N-[9-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is HUMXAHXZHFSISG-OZBSXHFYSA-N. The full InChI is InChI=1S/C19H20FN5O2/c1-3-13-11(2)14(20)19(27-13)25-10-23-15-16(21-9-22-17(15)25)24-18(26)12-7-5-4-6-8-12/h4-11,13-14,19H,3H2,1-2H3,(H,21,22,24,26)/t11-,13-,14-,19-/m1/s1/i3D2.
What are the key properties of N-[9-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 371.41 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 165071390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).