N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide

C18H18FN5O3 — CID 165071389

IUPACN-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide
SMILES[2H]C([2H])(O)[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1C
InChIInChI=1S/C18H18FN5O3/c1-10-12(7-25)27-18(13(10)19)24-9-22-14-15(20-8-21-16(14)24)23-17(26)11-5-3-2-4-6-11/h2-6,8-10,12-13,18,25H,7H2,1H3,(H,20,21,23,26)/t10-,12-,13-,18-/m1/s1/i7D2
InChIKeyTZNASHWGZGQGAE-SKJPWFAOSA-N
MW373.38 g/mol
LogP1.94
Rot. Bonds4

About N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide (PubChem CID 165071389) has the molecular formula C18H18FN5O3 and a molecular weight of 373.38 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide
PubChem CID165071389
Molecular FormulaC18H18FN5O3
Molecular Weight373.38 g/mol
Exact Mass373.15
IUPAC NameN-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide
SMILES[2H]C([2H])(O)[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1C
InChIInChI=1S/C18H18FN5O3/c1-10-12(7-25)27-18(13(10)19)24-9-22-14-15(20-8-21-16(14)24)23-17(26)11-5-3-2-4-6-11/h2-6,8-10,12-13,18,25H,7H2,1H3,(H,20,21,23,26)/t10-,12-,13-,18-/m1/s1/i7D2
InChIKeyTZNASHWGZGQGAE-SKJPWFAOSA-N
XLogP1.94
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 126544773
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,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 13009043
N-[9-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 167636315
[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate
CID 163464988
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-[4-azido-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 153293781
N-[9-[(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 174097696
N-[9-[(2R,3R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 158147801

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide (CID 165071389) is N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide is [2H]C([2H])(O)[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,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is TZNASHWGZGQGAE-SKJPWFAOSA-N. The full InChI is InChI=1S/C18H18FN5O3/c1-10-12(7-25)27-18(13(10)19)24-9-22-14-15(20-8-21-16(14)24)23-17(26)11-5-3-2-4-6-11/h2-6,8-10,12-13,18,25H,7H2,1H3,(H,20,21,23,26)/t10-,12-,13-,18-/m1/s1/i7D2.
What are the key properties of N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 373.38 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 165071389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).