((2R,3S,4R,5R)-5-(6-(((S)-2,3-dihydro-1H-inden-1-yl)amino)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl sulfamate
Basic information
- CAS
905578-77-0- Standard SMILES
NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O- InChIKey
PGAMXUGSHMQFKD-BPAMBQHCSA-N- Molecular formula
- C19H22N6O6S
- Average molar mass
- 462.5 g/mol
- Monoisotopic mass
- 462.13215362
Names & identifiers
- Preferred name
- ((2R,3S,4R,5R)-5-(6-(((S)-2,3-dihydro-1H-inden-1-yl)amino)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl sulfamate
- IUPAC
- [(2R,3S,4R,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
- English name
- ((2R,3S,4R,5R)-5-(6-(((S)-2,3-dihydro-1H-inden-1-yl)amino)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl sulfamate
- Molecular formula
- C19H22N6O6S
- Molecular weight
- 462.48
Names & synonyms
905578-77-0((2R,3S,4R,5R)-5-(6-(((S)-2,3-dihydro-1H-inden-1-yl)amino)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl sulfamateCHEMBL2017005SCHEMBL1797979SCHEMBL32662531PGAMXUGSHMQFKD-BPAMBQHCSA-NBDBM50427035NSC797394NSC-797394PD084055A51190((2R,3S,4R,5R)-5-(6-(((S)-2,3-dihydro-1H-inden-1-yl)amino)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methylsulfamate
Show more names
Adenosine, N-[(1S)-2,3-dihydro-1H-inden-1-yl]-, 5'-sulfamate[(2R,3S,4R,5R)-5-[6-[[(1S)-2,3-Dihydro-1H-inden-1-yl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
((2r,3s,4r,5r)-5-{6-[(1S)-2,3-dihydro-1h-inden-1-ylamino]-9h-purin-9-yl}-3,4-dihydroxytetrahydrofuran-2-yl)methyl sulfamate((2R,3S,4R,5R)-5-{6-[(1S)-2,3-dihydro-1H-inden-1-ylamino]9H-purin-9-yl}-3,4-dihydroxytetrahydrofuran-2-yl)methyl sulfamate
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 183 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 6
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 770
Physicochemical properties
- Boiling point
- 803.8 · 803.8±75.0 °C(Predicted)
- Density
- 1.85 · 1.85±0.1 g/cm3(Predicted)
- pka
- 9.15 · 9.15±0.70(Predicted)
- InChIKey
- PGAMXUGSHMQFKD-BPAMBQHCSA-N
- SMILES
- C(OS(N)(=O)=O)[C@H]1O[C@@H](N2C3C(=C(N=CN=3)N[C@@H]3C4=C(C=CC=C4)CC3)N=C2)[C@H](O)[C@@H]1O
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Related reactions
1 records
Compound notes
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