[(1S,2S,4R)-2-hydroxy-4-[6-(naphthalen-1-ylmethoxy)pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate

C21H23N3O6S — CID 59671263

IUPAC[(1S,2S,4R)-2-hydroxy-4-[6-(naphthalen-1-ylmethoxy)pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1C[C@@H](Oc2cc(OCc3cccc4ccccc34)ncn2)C[C@@H]1O
InChIInChI=1S/C21H23N3O6S/c22-31(26,27)29-12-16-8-17(9-19(16)25)30-21-10-20(23-13-24-21)28-11-15-6-3-5-14-4-1-2-7-18(14)15/h1-7,10,13,16-17,19,25H,8-9,11-12H2,(H2,22,26,27)/t16-,17+,19-/m0/s1
InChIKeyLAKZPZSUPYNBBK-SCTDSRPQSA-N
MW445.50 g/mol
LogP1.95
Rot. Bonds8

About [(1S,2S,4R)-2-hydroxy-4-[6-(naphthalen-1-ylmethoxy)pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate

[(1S,2S,4R)-2-hydroxy-4-[6-(naphthalen-1-ylmethoxy)pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate (PubChem CID 59671263) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is [(1S,2S,4R)-2-hydroxy-4-[6-(naphthalen-1-ylmethoxy)pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,2S,4R)-2-hydroxy-4-[6-(naphthalen-1-ylmethoxy)pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate
PubChem CID59671263
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name[(1S,2S,4R)-2-hydroxy-4-[6-(naphthalen-1-ylmethoxy)pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1C[C@@H](Oc2cc(OCc3cccc4ccccc34)ncn2)C[C@@H]1O
InChIInChI=1S/C21H23N3O6S/c22-31(26,27)29-12-16-8-17(9-19(16)25)30-21-10-20(23-13-24-21)28-11-15-6-3-5-14-4-1-2-7-18(14)15/h1-7,10,13,16-17,19,25H,8-9,11-12H2,(H2,22,26,27)/t16-,17+,19-/m0/s1
InChIKeyLAKZPZSUPYNBBK-SCTDSRPQSA-N
XLogP1.95
TPSA133.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-2-hydroxy-4-[6-(naphthalen-1-ylmethoxy)pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1S,2S,4R)-2-hydroxy-4-[6-(naphthalen-1-ylmethoxy)pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate (CID 59671263) is [(1S,2S,4R)-2-hydroxy-4-[6-(naphthalen-1-ylmethoxy)pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1S,2S,4R)-2-hydroxy-4-[6-(naphthalen-1-ylmethoxy)pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1S,2S,4R)-2-hydroxy-4-[6-(naphthalen-1-ylmethoxy)pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@@H]1C[C@@H](Oc2cc(OCc3cccc4ccccc34)ncn2)C[C@@H]1O.
What is the InChIKey of [(1S,2S,4R)-2-hydroxy-4-[6-(naphthalen-1-ylmethoxy)pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate?
The InChIKey is LAKZPZSUPYNBBK-SCTDSRPQSA-N. The full InChI is InChI=1S/C21H23N3O6S/c22-31(26,27)29-12-16-8-17(9-19(16)25)30-21-10-20(23-13-24-21)28-11-15-6-3-5-14-4-1-2-7-18(14)15/h1-7,10,13,16-17,19,25H,8-9,11-12H2,(H2,22,26,27)/t16-,17+,19-/m0/s1.
What are the key properties of [(1S,2S,4R)-2-hydroxy-4-[6-(naphthalen-1-ylmethoxy)pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate?
[(1S,2S,4R)-2-hydroxy-4-[6-(naphthalen-1-ylmethoxy)pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate has a molecular weight of 445.50 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-2-hydroxy-4-[6-(naphthalen-1-ylmethoxy)pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 59671263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).