N-[6-(2-cyanoethoxy)-9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-phenoxyacetamide

C22H23FN6O5 — CID 130474546

IUPACN-[6-(2-cyanoethoxy)-9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-phenoxyacetamide
SMILESCC1[C@@H](CO)O[C@@H](n2cnc3c(OCCC#N)nc(NC(=O)COc4ccccc4)nc32)[C@H]1F
InChIInChI=1S/C22H23FN6O5/c1-13-15(10-30)34-21(17(13)23)29-12-25-18-19(29)27-22(28-20(18)32-9-5-8-24)26-16(31)11-33-14-6-3-2-4-7-14/h2-4,6-7,12-13,15,17,21,30H,5,9-11H2,1H3,(H,26,27,28,31)/t13?,15-,17+,21-/m1/s1
InChIKeyXTUDIDKPEHRRMD-JVZHALBLSA-N
MW470.46 g/mol
LogP2.00
Rot. Bonds9

About N-[6-(2-cyanoethoxy)-9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-phenoxyacetamide

N-[6-(2-cyanoethoxy)-9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-phenoxyacetamide (PubChem CID 130474546) has the molecular formula C22H23FN6O5 and a molecular weight of 470.46 g/mol. Its IUPAC name is N-[6-(2-cyanoethoxy)-9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[6-(2-cyanoethoxy)-9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-phenoxyacetamide
PubChem CID130474546
Molecular FormulaC22H23FN6O5
Molecular Weight470.46 g/mol
Exact Mass470.17
IUPAC NameN-[6-(2-cyanoethoxy)-9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-phenoxyacetamide
SMILESCC1[C@@H](CO)O[C@@H](n2cnc3c(OCCC#N)nc(NC(=O)COc4ccccc4)nc32)[C@H]1F
InChIInChI=1S/C22H23FN6O5/c1-13-15(10-30)34-21(17(13)23)29-12-25-18-19(29)27-22(28-20(18)32-9-5-8-24)26-16(31)11-33-14-6-3-2-4-7-14/h2-4,6-7,12-13,15,17,21,30H,5,9-11H2,1H3,(H,26,27,28,31)/t13?,15-,17+,21-/m1/s1
InChIKeyXTUDIDKPEHRRMD-JVZHALBLSA-N
XLogP2.00
TPSA144.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[(2R,4S,5R)-4-[[(1S,3R,3aR)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide
CID 160643775
N-[9-[(2R,3S,5R)-4-[[(1S,3R,3aR)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-methoxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide;N-[9-[(2R,3S,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-methoxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide
CID 165007741
N-[9-[(2R,3R,4R,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide
CID 73330841
N-[9-[(2R,4R,5R)-4-[[(1S,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide
CID 158121400
[(2R,3R,4R)-4-(2-deuterioacetyl)oxy-2-(hydroxymethyl)-5-[2-[(2-phenoxyacetyl)amino]-6-(5-thiophen-2-ylthiophen-2-yl)purin-9-yl]oxolan-3-yl] 2-deuterioacetate
CID 141300355
N-[9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 126544773
prop-2-enyl N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-prop-2-enoxypurin-2-yl]carbamate
CID 58679049
[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,5R)-3-[[(2R,5R)-5-[6-(2-cyanoethoxy)-2-[(2-phenoxyacetyl)amino]purin-9-yl]-3-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-oxamoyloxyoxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-oxophosphaniumyl]oxy-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy]-oxophosphanium
CID 126541479
[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,5R)-3-[[(2R,5R)-5-[6-(2-cyanoethoxy)-2-[(2-phenoxyacetyl)amino]purin-9-yl]-3-[[(2R,5R)-3-[2-(methylamino)-2-oxoacetyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-oxophosphaniumyl]oxy-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy]-oxophosphanium
CID 90275234
N-[6-(2-cyanoethoxy)-9-propan-2-ylpurin-2-yl]-2-phenylacetamide;ethane;prop-1-ene
CID 145408609
N-[9-[(2R,3R,4R,5R)-3-bis[(1-cyano-2-methylpropan-2-yl)oxy]phosphinothioyloxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenylacetamide
CID 10653584
N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide
CID 134165901

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-cyanoethoxy)-9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-phenoxyacetamide?
The IUPAC name of N-[6-(2-cyanoethoxy)-9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-phenoxyacetamide (CID 130474546) is N-[6-(2-cyanoethoxy)-9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[6-(2-cyanoethoxy)-9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[6-(2-cyanoethoxy)-9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-phenoxyacetamide is CC1[C@@H](CO)O[C@@H](n2cnc3c(OCCC#N)nc(NC(=O)COc4ccccc4)nc32)[C@H]1F.
What is the InChIKey of N-[6-(2-cyanoethoxy)-9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-phenoxyacetamide?
The InChIKey is XTUDIDKPEHRRMD-JVZHALBLSA-N. The full InChI is InChI=1S/C22H23FN6O5/c1-13-15(10-30)34-21(17(13)23)29-12-25-18-19(29)27-22(28-20(18)32-9-5-8-24)26-16(31)11-33-14-6-3-2-4-7-14/h2-4,6-7,12-13,15,17,21,30H,5,9-11H2,1H3,(H,26,27,28,31)/t13?,15-,17+,21-/m1/s1.
What are the key properties of N-[6-(2-cyanoethoxy)-9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-phenoxyacetamide?
N-[6-(2-cyanoethoxy)-9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-phenoxyacetamide has a molecular weight of 470.46 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-cyanoethoxy)-9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-phenoxyacetamide is sourced from PubChem (CID 130474546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).