[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C18H24N4O5S — CID 59671347

IUPAC[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(CCc3ccccc3)ncn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H24N4O5S/c19-28(25,26)27-10-13-8-15(18(24)17(13)23)22-16-9-14(20-11-21-16)7-6-12-4-2-1-3-5-12/h1-5,9,11,13,15,17-18,23-24H,6-8,10H2,(H2,19,25,26)(H,20,21,22)/t13-,15-,17-,18+/m1/s1
InChIKeyHSXWEADXTURRPO-UWIFEVILSA-N
MW408.48 g/mol
LogP0.00
Rot. Bonds8

About [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 59671347) has the molecular formula C18H24N4O5S and a molecular weight of 408.48 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID59671347
Molecular FormulaC18H24N4O5S
Molecular Weight408.48 g/mol
Exact Mass408.15
IUPAC Name[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(CCc3ccccc3)ncn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H24N4O5S/c19-28(25,26)27-10-13-8-15(18(24)17(13)23)22-16-9-14(20-11-21-16)7-6-12-4-2-1-3-5-12/h1-5,9,11,13,15,17-18,23-24H,6-8,10H2,(H2,19,25,26)(H,20,21,22)/t13-,15-,17-,18+/m1/s1
InChIKeyHSXWEADXTURRPO-UWIFEVILSA-N
XLogP0.00
TPSA147.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 50.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 59671347) is [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(CCc3ccccc3)ncn2)[C@H](O)[C@@H]1O.
What is the InChIKey of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is HSXWEADXTURRPO-UWIFEVILSA-N. The full InChI is InChI=1S/C18H24N4O5S/c19-28(25,26)27-10-13-8-15(18(24)17(13)23)22-16-9-14(20-11-21-16)7-6-12-4-2-1-3-5-12/h1-5,9,11,13,15,17-18,23-24H,6-8,10H2,(H2,19,25,26)(H,20,21,22)/t13-,15-,17-,18+/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 408.48 g/mol, XLogP of 0.00, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 59671347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).