[(1R,2S,4R)-2-hydroxy-4-[[6-(2-phenylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C18H20N4O4S — CID 118421585

IUPAC[(1R,2S,4R)-2-hydroxy-4-[[6-(2-phenylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(C#Cc3ccccc3)ncn2)C[C@@H]1O
InChIInChI=1S/C18H20N4O4S/c19-27(24,25)26-11-14-8-16(9-17(14)23)22-18-10-15(20-12-21-18)7-6-13-4-2-1-3-5-13/h1-5,10,12,14,16-17,23H,8-9,11H2,(H2,19,24,25)(H,20,21,22)/t14-,16-,17+/m1/s1
InChIKeyWYSCRULAMIHZEG-OIISXLGYSA-N
MW388.45 g/mol
LogP0.65
Rot. Bonds5

About [(1R,2S,4R)-2-hydroxy-4-[[6-(2-phenylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1R,2S,4R)-2-hydroxy-4-[[6-(2-phenylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 118421585) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is [(1R,2S,4R)-2-hydroxy-4-[[6-(2-phenylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2S,4R)-2-hydroxy-4-[[6-(2-phenylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID118421585
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Name[(1R,2S,4R)-2-hydroxy-4-[[6-(2-phenylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(C#Cc3ccccc3)ncn2)C[C@@H]1O
InChIInChI=1S/C18H20N4O4S/c19-27(24,25)26-11-14-8-16(9-17(14)23)22-18-10-15(20-12-21-18)7-6-13-4-2-1-3-5-13/h1-5,10,12,14,16-17,23H,8-9,11H2,(H2,19,24,25)(H,20,21,22)/t14-,16-,17+/m1/s1
InChIKeyWYSCRULAMIHZEG-OIISXLGYSA-N
XLogP0.65
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-2-hydroxy-4-[[6-(2-phenylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2S,4R)-2-hydroxy-4-[[6-(2-phenylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 118421585) is [(1R,2S,4R)-2-hydroxy-4-[[6-(2-phenylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2S,4R)-2-hydroxy-4-[[6-(2-phenylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2S,4R)-2-hydroxy-4-[[6-(2-phenylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(C#Cc3ccccc3)ncn2)C[C@@H]1O.
What is the InChIKey of [(1R,2S,4R)-2-hydroxy-4-[[6-(2-phenylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is WYSCRULAMIHZEG-OIISXLGYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c19-27(24,25)26-11-14-8-16(9-17(14)23)22-18-10-15(20-12-21-18)7-6-13-4-2-1-3-5-13/h1-5,10,12,14,16-17,23H,8-9,11H2,(H2,19,24,25)(H,20,21,22)/t14-,16-,17+/m1/s1.
What are the key properties of [(1R,2S,4R)-2-hydroxy-4-[[6-(2-phenylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
[(1R,2S,4R)-2-hydroxy-4-[[6-(2-phenylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 388.45 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-2-hydroxy-4-[[6-(2-phenylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 118421585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).