[(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate

C15H24N4O5S — CID 59671231

IUPAC[(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1C[C@@H](Oc2cc(NC3CCCC3)ncn2)C[C@@H]1O
InChIInChI=1S/C15H24N4O5S/c16-25(21,22)23-8-10-5-12(6-13(10)20)24-15-7-14(17-9-18-15)19-11-3-1-2-4-11/h7,9-13,20H,1-6,8H2,(H2,16,21,22)(H,17,18,19)/t10-,12+,13-/m0/s1
InChIKeySDTGWJVQSONSRT-UHTWSYAYSA-N
MW372.45 g/mol
LogP0.57
Rot. Bonds7

About [(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate

[(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 59671231) has the molecular formula C15H24N4O5S and a molecular weight of 372.45 g/mol. Its IUPAC name is [(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID59671231
Molecular FormulaC15H24N4O5S
Molecular Weight372.45 g/mol
Exact Mass372.15
IUPAC Name[(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1C[C@@H](Oc2cc(NC3CCCC3)ncn2)C[C@@H]1O
InChIInChI=1S/C15H24N4O5S/c16-25(21,22)23-8-10-5-12(6-13(10)20)24-15-7-14(17-9-18-15)19-11-3-1-2-4-11/h7,9-13,20H,1-6,8H2,(H2,16,21,22)(H,17,18,19)/t10-,12+,13-/m0/s1
InChIKeySDTGWJVQSONSRT-UHTWSYAYSA-N
XLogP0.57
TPSA136.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate (CID 59671231) is [(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@@H]1C[C@@H](Oc2cc(NC3CCCC3)ncn2)C[C@@H]1O.
What is the InChIKey of [(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is SDTGWJVQSONSRT-UHTWSYAYSA-N. The full InChI is InChI=1S/C15H24N4O5S/c16-25(21,22)23-8-10-5-12(6-13(10)20)24-15-7-14(17-9-18-15)19-11-3-1-2-4-11/h7,9-13,20H,1-6,8H2,(H2,16,21,22)(H,17,18,19)/t10-,12+,13-/m0/s1.
What are the key properties of [(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate?
[(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 372.45 g/mol, XLogP of 0.57, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 59671231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).