[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl] 4-nitrobenzoate

C28H27N5O8S — CID 86663632

IUPAC[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl] 4-nitrobenzoate
SMILESNS(=O)(=O)OC[C@@H]1C[C@@H](c2coc3c(N[C@H]4CCc5ccccc54)ncnc23)C[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H27N5O8S/c29-42(37,38)40-13-19-11-18(12-24(19)41-28(34)17-5-8-20(9-6-17)33(35)36)22-14-39-26-25(22)30-15-31-27(26)32-23-10-7-16-3-1-2-4-21(16)23/h1-6,8-9,14-15,18-19,23-24H,7,10-13H2,(H2,29,37,38)(H,30,31,32)/t18-,19+,23+,24+/m1/s1
InChIKeyUWHADHXGGDFXJD-GABIRTJKSA-N
MW593.62 g/mol
LogP4.17
Rot. Bonds9

About [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl] 4-nitrobenzoate

[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl] 4-nitrobenzoate (PubChem CID 86663632) has the molecular formula C28H27N5O8S and a molecular weight of 593.62 g/mol. Its IUPAC name is [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl] 4-nitrobenzoate
PubChem CID86663632
Molecular FormulaC28H27N5O8S
Molecular Weight593.62 g/mol
Exact Mass593.16
IUPAC Name[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl] 4-nitrobenzoate
SMILESNS(=O)(=O)OC[C@@H]1C[C@@H](c2coc3c(N[C@H]4CCc5ccccc54)ncnc23)C[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H27N5O8S/c29-42(37,38)40-13-19-11-18(12-24(19)41-28(34)17-5-8-20(9-6-17)33(35)36)22-14-39-26-25(22)30-15-31-27(26)32-23-10-7-16-3-1-2-4-21(16)23/h1-6,8-9,14-15,18-19,23-24H,7,10-13H2,(H2,29,37,38)(H,30,31,32)/t18-,19+,23+,24+/m1/s1
InChIKeyUWHADHXGGDFXJD-GABIRTJKSA-N
XLogP4.17
TPSA189.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.62
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl] 4-nitrobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl] 4-nitrobenzoate?
The IUPAC name of [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl] 4-nitrobenzoate (CID 86663632) is [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl] 4-nitrobenzoate.
What is the SMILES notation for [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl] 4-nitrobenzoate?
The canonical SMILES for [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl] 4-nitrobenzoate is NS(=O)(=O)OC[C@@H]1C[C@@H](c2coc3c(N[C@H]4CCc5ccccc54)ncnc23)C[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl] 4-nitrobenzoate?
The InChIKey is UWHADHXGGDFXJD-GABIRTJKSA-N. The full InChI is InChI=1S/C28H27N5O8S/c29-42(37,38)40-13-19-11-18(12-24(19)41-28(34)17-5-8-20(9-6-17)33(35)36)22-14-39-26-25(22)30-15-31-27(26)32-23-10-7-16-3-1-2-4-21(16)23/h1-6,8-9,14-15,18-19,23-24H,7,10-13H2,(H2,29,37,38)(H,30,31,32)/t18-,19+,23+,24+/m1/s1.
What are the key properties of [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl] 4-nitrobenzoate?
[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl] 4-nitrobenzoate has a molecular weight of 593.62 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl] 4-nitrobenzoate is sourced from PubChem (CID 86663632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).