[(1S,2S,4S)-2-hydroxy-4-[[8-[2-(trifluoromethoxy)phenyl]-7H-purin-6-yl]methyl]cyclopentyl]methyl sulfamate

C19H20F3N5O5S — CID 148504909

IUPAC[(1S,2S,4S)-2-hydroxy-4-[[8-[2-(trifluoromethoxy)phenyl]-7H-purin-6-yl]methyl]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1C[C@@H](Cc2ncnc3nc(-c4ccccc4OC(F)(F)F)[nH]c23)C[C@@H]1O
InChIInChI=1S/C19H20F3N5O5S/c20-19(21,22)32-15-4-2-1-3-12(15)17-26-16-13(24-9-25-18(16)27-17)6-10-5-11(14(28)7-10)8-31-33(23,29)30/h1-4,9-11,14,28H,5-8H2,(H2,23,29,30)(H,24,25,26,27)/t10-,11-,14-/m0/s1
InChIKeyMLJNLAWQFPFKRK-MJVIPROJSA-N
MW487.46 g/mol
LogP2.07
Rot. Bonds7

About [(1S,2S,4S)-2-hydroxy-4-[[8-[2-(trifluoromethoxy)phenyl]-7H-purin-6-yl]methyl]cyclopentyl]methyl sulfamate

[(1S,2S,4S)-2-hydroxy-4-[[8-[2-(trifluoromethoxy)phenyl]-7H-purin-6-yl]methyl]cyclopentyl]methyl sulfamate (PubChem CID 148504909) has the molecular formula C19H20F3N5O5S and a molecular weight of 487.46 g/mol. Its IUPAC name is [(1S,2S,4S)-2-hydroxy-4-[[8-[2-(trifluoromethoxy)phenyl]-7H-purin-6-yl]methyl]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,2S,4S)-2-hydroxy-4-[[8-[2-(trifluoromethoxy)phenyl]-7H-purin-6-yl]methyl]cyclopentyl]methyl sulfamate
PubChem CID148504909
Molecular FormulaC19H20F3N5O5S
Molecular Weight487.46 g/mol
Exact Mass487.11
IUPAC Name[(1S,2S,4S)-2-hydroxy-4-[[8-[2-(trifluoromethoxy)phenyl]-7H-purin-6-yl]methyl]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1C[C@@H](Cc2ncnc3nc(-c4ccccc4OC(F)(F)F)[nH]c23)C[C@@H]1O
InChIInChI=1S/C19H20F3N5O5S/c20-19(21,22)32-15-4-2-1-3-12(15)17-26-16-13(24-9-25-18(16)27-17)6-10-5-11(14(28)7-10)8-31-33(23,29)30/h1-4,9-11,14,28H,5-8H2,(H2,23,29,30)(H,24,25,26,27)/t10-,11-,14-/m0/s1
InChIKeyMLJNLAWQFPFKRK-MJVIPROJSA-N
XLogP2.07
TPSA153.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.46
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S)-2-hydroxy-4-[[8-[2-(trifluoromethoxy)phenyl]-7H-purin-6-yl]methyl]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1S,2S,4S)-2-hydroxy-4-[[8-[2-(trifluoromethoxy)phenyl]-7H-purin-6-yl]methyl]cyclopentyl]methyl sulfamate (CID 148504909) is [(1S,2S,4S)-2-hydroxy-4-[[8-[2-(trifluoromethoxy)phenyl]-7H-purin-6-yl]methyl]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1S,2S,4S)-2-hydroxy-4-[[8-[2-(trifluoromethoxy)phenyl]-7H-purin-6-yl]methyl]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1S,2S,4S)-2-hydroxy-4-[[8-[2-(trifluoromethoxy)phenyl]-7H-purin-6-yl]methyl]cyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@@H]1C[C@@H](Cc2ncnc3nc(-c4ccccc4OC(F)(F)F)[nH]c23)C[C@@H]1O.
What is the InChIKey of [(1S,2S,4S)-2-hydroxy-4-[[8-[2-(trifluoromethoxy)phenyl]-7H-purin-6-yl]methyl]cyclopentyl]methyl sulfamate?
The InChIKey is MLJNLAWQFPFKRK-MJVIPROJSA-N. The full InChI is InChI=1S/C19H20F3N5O5S/c20-19(21,22)32-15-4-2-1-3-12(15)17-26-16-13(24-9-25-18(16)27-17)6-10-5-11(14(28)7-10)8-31-33(23,29)30/h1-4,9-11,14,28H,5-8H2,(H2,23,29,30)(H,24,25,26,27)/t10-,11-,14-/m0/s1.
What are the key properties of [(1S,2S,4S)-2-hydroxy-4-[[8-[2-(trifluoromethoxy)phenyl]-7H-purin-6-yl]methyl]cyclopentyl]methyl sulfamate?
[(1S,2S,4S)-2-hydroxy-4-[[8-[2-(trifluoromethoxy)phenyl]-7H-purin-6-yl]methyl]cyclopentyl]methyl sulfamate has a molecular weight of 487.46 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S)-2-hydroxy-4-[[8-[2-(trifluoromethoxy)phenyl]-7H-purin-6-yl]methyl]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 148504909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).