[(2R,3R,4S,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] benzoate

C26H24FN5O4 — CID 67164381

IUPAC[(2R,3R,4S,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] benzoate
SMILESO=C(O[C@H]1[C@H](F)[C@H](n2cnc3c(N[C@H]4CCc5ccccc54)ncnc32)O[C@@H]1CO)c1ccccc1
InChIInChI=1S/C26H24FN5O4/c27-20-22(36-26(34)16-7-2-1-3-8-16)19(12-33)35-25(20)32-14-30-21-23(28-13-29-24(21)32)31-18-11-10-15-6-4-5-9-17(15)18/h1-9,13-14,18-20,22,25,33H,10-12H2,(H,28,29,31)/t18-,19+,20-,22+,25+/m0/s1
InChIKeyNKGRPKRJJPIZNG-WVWXBDJASA-N
MW489.51 g/mol
LogP3.38
Rot. Bonds6

About [(2R,3R,4S,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] benzoate

[(2R,3R,4S,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] benzoate (PubChem CID 67164381) has the molecular formula C26H24FN5O4 and a molecular weight of 489.51 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] benzoate
PubChem CID67164381
Molecular FormulaC26H24FN5O4
Molecular Weight489.51 g/mol
Exact Mass489.18
IUPAC Name[(2R,3R,4S,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] benzoate
SMILESO=C(O[C@H]1[C@H](F)[C@H](n2cnc3c(N[C@H]4CCc5ccccc54)ncnc32)O[C@@H]1CO)c1ccccc1
InChIInChI=1S/C26H24FN5O4/c27-20-22(36-26(34)16-7-2-1-3-8-16)19(12-33)35-25(20)32-14-30-21-23(28-13-29-24(21)32)31-18-11-10-15-6-4-5-9-17(15)18/h1-9,13-14,18-20,22,25,33H,10-12H2,(H,28,29,31)/t18-,19+,20-,22+,25+/m0/s1
InChIKeyNKGRPKRJJPIZNG-WVWXBDJASA-N
XLogP3.38
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2R,3R,4S,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] benzoate with MolForge

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Related Compounds

[5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(sulfamoyloxymethyl)oxolan-3-yl] benzoate
CID 87293366
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309
[(2S,3R,4S,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-3-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-4-methoxyoxolan-2-yl]methanol
CID 67164152
(2R,3S,4S,5R)-2-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-5-methyloxolane-3,4-diol
CID 123314267
(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-5-methyloxolane-3,4-diol
CID 70461194
[(3aR,4R,6R,6aR)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 87293253
[(2R,3S,4R,5R)-5-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146473097
2-[(2R,3S,4R,5R)-5-[6-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide
CID 58296189
2-[6-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 14888630
[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate
CID 163464988
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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] benzoate (CID 67164381) is [(2R,3R,4S,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] benzoate is O=C(O[C@H]1[C@H](F)[C@H](n2cnc3c(N[C@H]4CCc5ccccc54)ncnc32)O[C@@H]1CO)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] benzoate?
The InChIKey is NKGRPKRJJPIZNG-WVWXBDJASA-N. The full InChI is InChI=1S/C26H24FN5O4/c27-20-22(36-26(34)16-7-2-1-3-8-16)19(12-33)35-25(20)32-14-30-21-23(28-13-29-24(21)32)31-18-11-10-15-6-4-5-9-17(15)18/h1-9,13-14,18-20,22,25,33H,10-12H2,(H,28,29,31)/t18-,19+,20-,22+,25+/m0/s1.
What are the key properties of [(2R,3R,4S,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] benzoate?
[(2R,3R,4S,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] benzoate has a molecular weight of 489.51 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 67164381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).