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

C26H25FN6O6S — CID 87293366

IUPAC[5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(sulfamoyloxymethyl)oxolan-3-yl] benzoate
SMILESNS(=O)(=O)OCC1OC(n2cnc3c(N[C@H]4CCc5ccccc54)ncnc32)C(F)C1OC(=O)c1ccccc1
InChIInChI=1S/C26H25FN6O6S/c27-20-22(39-26(34)16-7-2-1-3-8-16)19(12-37-40(28,35)36)38-25(20)33-14-31-21-23(29-13-30-24(21)33)32-18-11-10-15-6-4-5-9-17(15)18/h1-9,13-14,18-20,22,25H,10-12H2,(H2,28,35,36)(H,29,30,32)/t18-,19?,20?,22?,25?/m0/s1
InChIKeyGAMNRZDENUMAFY-SXSGUGDVSA-N
MW568.59 g/mol
LogP2.61
Rot. Bonds8

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

[5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(sulfamoyloxymethyl)oxolan-3-yl] benzoate (PubChem CID 87293366) has the molecular formula C26H25FN6O6S and a molecular weight of 568.59 g/mol. Its IUPAC name is [5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(sulfamoyloxymethyl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(sulfamoyloxymethyl)oxolan-3-yl] benzoate
PubChem CID87293366
Molecular FormulaC26H25FN6O6S
Molecular Weight568.59 g/mol
Exact Mass568.15
IUPAC Name[5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(sulfamoyloxymethyl)oxolan-3-yl] benzoate
SMILESNS(=O)(=O)OCC1OC(n2cnc3c(N[C@H]4CCc5ccccc54)ncnc32)C(F)C1OC(=O)c1ccccc1
InChIInChI=1S/C26H25FN6O6S/c27-20-22(39-26(34)16-7-2-1-3-8-16)19(12-37-40(28,35)36)38-25(20)33-14-31-21-23(29-13-30-24(21)33)32-18-11-10-15-6-4-5-9-17(15)18/h1-9,13-14,18-20,22,25H,10-12H2,(H2,28,35,36)(H,29,30,32)/t18-,19?,20?,22?,25?/m0/s1
InChIKeyGAMNRZDENUMAFY-SXSGUGDVSA-N
XLogP2.61
TPSA160.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.59
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Launch Full Analysis

Related Compounds

[(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
[(2R,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 173050454
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
[(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
(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
[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 97043073
6-(2,3-dihydro-1H-inden-1-ylamino)-9-[(2R,3R,4R)-3,4-dihydroxy-3-methyl-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine
CID 126688086
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-[di(cyclobutyl)methylamino]purin-9-yl]oxolan-2-yl]methyl benzoate
CID 146628712
[(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 14016765
[(2R,4S,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluorooxolan-2-yl]methyl benzoate
CID 58776118
[(1S,2S,4S)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
CID 56943977

Frequently Asked Questions

What is the IUPAC name of [5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(sulfamoyloxymethyl)oxolan-3-yl] benzoate?
The IUPAC name of [5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(sulfamoyloxymethyl)oxolan-3-yl] benzoate (CID 87293366) is [5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(sulfamoyloxymethyl)oxolan-3-yl] benzoate.
What is the SMILES notation for [5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(sulfamoyloxymethyl)oxolan-3-yl] benzoate?
The canonical SMILES for [5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(sulfamoyloxymethyl)oxolan-3-yl] benzoate is NS(=O)(=O)OCC1OC(n2cnc3c(N[C@H]4CCc5ccccc54)ncnc32)C(F)C1OC(=O)c1ccccc1.
What is the InChIKey of [5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(sulfamoyloxymethyl)oxolan-3-yl] benzoate?
The InChIKey is GAMNRZDENUMAFY-SXSGUGDVSA-N. The full InChI is InChI=1S/C26H25FN6O6S/c27-20-22(39-26(34)16-7-2-1-3-8-16)19(12-37-40(28,35)36)38-25(20)33-14-31-21-23(29-13-30-24(21)33)32-18-11-10-15-6-4-5-9-17(15)18/h1-9,13-14,18-20,22,25H,10-12H2,(H2,28,35,36)(H,29,30,32)/t18-,19?,20?,22?,25?/m0/s1.
What are the key properties of [5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(sulfamoyloxymethyl)oxolan-3-yl] benzoate?
[5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(sulfamoyloxymethyl)oxolan-3-yl] benzoate has a molecular weight of 568.59 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(sulfamoyloxymethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 87293366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).