[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate

C24H25N5O5S — CID 71715083

IUPAC[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(-c5ccccc5)c4)nn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H25N5O5S/c25-35(32,33)34-14-18-12-20(24(31)23(18)30)27-21-9-10-26-22-13-19(28-29(21)22)17-8-4-7-16(11-17)15-5-2-1-3-6-15/h1-11,13,18,20,23-24,27,30-31H,12,14H2,(H2,25,32,33)/t18-,20-,23-,24+/m1/s1
InChIKeyOHUBWOCZKZLWIV-ILEGPTGMSA-N
MW495.56 g/mol
LogP1.81
Rot. Bonds7

About [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate

[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 71715083) has the molecular formula C24H25N5O5S and a molecular weight of 495.56 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID71715083
Molecular FormulaC24H25N5O5S
Molecular Weight495.56 g/mol
Exact Mass495.16
IUPAC Name[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(-c5ccccc5)c4)nn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H25N5O5S/c25-35(32,33)34-14-18-12-20(24(31)23(18)30)27-21-9-10-26-22-13-19(28-29(21)22)17-8-4-7-16(11-17)15-5-2-1-3-6-15/h1-11,13,18,20,23-24,27,30-31H,12,14H2,(H2,25,32,33)/t18-,20-,23-,24+/m1/s1
InChIKeyOHUBWOCZKZLWIV-ILEGPTGMSA-N
XLogP1.81
TPSA152.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate (CID 71715083) is [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(-c5ccccc5)c4)nn23)[C@H](O)[C@@H]1O.
What is the InChIKey of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is OHUBWOCZKZLWIV-ILEGPTGMSA-N. The full InChI is InChI=1S/C24H25N5O5S/c25-35(32,33)34-14-18-12-20(24(31)23(18)30)27-21-9-10-26-22-13-19(28-29(21)22)17-8-4-7-16(11-17)15-5-2-1-3-6-15/h1-11,13,18,20,23-24,27,30-31H,12,14H2,(H2,25,32,33)/t18-,20-,23-,24+/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate?
[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 495.56 g/mol, XLogP of 1.81, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 71715083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).