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

C36H34F2N10O6 — CID 163435381

IUPACN-[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
SMILESCC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)C1=O.CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)[C@@H]1O
InChIInChI=1S/C18H18FN5O3.C18H16FN5O3/c2*1-2-11-14(25)12(19)18(27-11)24-9-22-13-15(20-8-21-16(13)24)23-17(26)10-6-4-3-5-7-10/h3-9,11-12,14,18,25H,2H2,1H3,(H,20,21,23,26);3-9,11-12,18H,2H2,1H3,(H,20,21,23,26)/t11-,12+,14-,18-;11-,12+,18-/m11/s1
InChIKeyAUAQCBIMBBKCRU-YTSAYFCCSA-N
MW740.73 g/mol
LogP4.38
Rot. Bonds8

About 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

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 (PubChem CID 163435381) has the molecular formula C36H34F2N10O6 and a molecular weight of 740.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID163435381
Molecular FormulaC36H34F2N10O6
Molecular Weight740.73 g/mol
Exact Mass740.26
IUPAC NameN-[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
SMILESCC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)C1=O.CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)[C@@H]1O
InChIInChI=1S/C18H18FN5O3.C18H16FN5O3/c2*1-2-11-14(25)12(19)18(27-11)24-9-22-13-15(20-8-21-16(13)24)23-17(26)10-6-4-3-5-7-10/h3-9,11-12,14,18,25H,2H2,1H3,(H,20,21,23,26);3-9,11-12,18H,2H2,1H3,(H,20,21,23,26)/t11-,12+,14-,18-;11-,12+,18-/m11/s1
InChIKeyAUAQCBIMBBKCRU-YTSAYFCCSA-N
XLogP4.38
TPSA201.16 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.73
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 158195397
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,4R,5R)-5-ethyl-4-hydroxy-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 167636315
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
[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate
CID 163464988
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,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 158147801
N-[9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 126544773
N-[3-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]benzamide
CID 126585073
N-[9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 160770893
N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 165071389

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)C1=O.CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is AUAQCBIMBBKCRU-YTSAYFCCSA-N. The full InChI is InChI=1S/C18H18FN5O3.C18H16FN5O3/c2*1-2-11-14(25)12(19)18(27-11)24-9-22-13-15(20-8-21-16(13)24)23-17(26)10-6-4-3-5-7-10/h3-9,11-12,14,18,25H,2H2,1H3,(H,20,21,23,26);3-9,11-12,18H,2H2,1H3,(H,20,21,23,26)/t11-,12+,14-,18-;11-,12+,18-/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 740.73 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163435381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).