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

C17H20N6O5S — CID 71715144

IUPAC[(1R,2R,3S,4R)-2,3-dihydroxy-4-[(2-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccccn4)nn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H20N6O5S/c18-29(26,27)28-9-10-7-13(17(25)16(10)24)21-14-4-6-20-15-8-12(22-23(14)15)11-3-1-2-5-19-11/h1-6,8,10,13,16-17,21,24-25H,7,9H2,(H2,18,26,27)/t10-,13-,16-,17+/m1/s1
InChIKeyXDXPCTFDYJMPLE-IXZQUYOESA-N
MW420.45 g/mol
LogP-0.47
Rot. Bonds6

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

[(1R,2R,3S,4R)-2,3-dihydroxy-4-[(2-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate (PubChem CID 71715144) has the molecular formula C17H20N6O5S and a molecular weight of 420.45 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(2-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-2,3-dihydroxy-4-[(2-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate
PubChem CID71715144
Molecular FormulaC17H20N6O5S
Molecular Weight420.45 g/mol
Exact Mass420.12
IUPAC Name[(1R,2R,3S,4R)-2,3-dihydroxy-4-[(2-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccccn4)nn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H20N6O5S/c18-29(26,27)28-9-10-7-13(17(25)16(10)24)21-14-4-6-20-15-8-12(22-23(14)15)11-3-1-2-5-19-11/h1-6,8,10,13,16-17,21,24-25H,7,9H2,(H2,18,26,27)/t10-,13-,16-,17+/m1/s1
InChIKeyXDXPCTFDYJMPLE-IXZQUYOESA-N
XLogP-0.47
TPSA164.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(2-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(2-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate (CID 71715144) is [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(2-pyridin-2-ylpyrazolo[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-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(2-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccccn4)nn23)[C@H](O)[C@@H]1O.
What is the InChIKey of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(2-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate?
The InChIKey is XDXPCTFDYJMPLE-IXZQUYOESA-N. The full InChI is InChI=1S/C17H20N6O5S/c18-29(26,27)28-9-10-7-13(17(25)16(10)24)21-14-4-6-20-15-8-12(22-23(14)15)11-3-1-2-5-19-11/h1-6,8,10,13,16-17,21,24-25H,7,9H2,(H2,18,26,27)/t10-,13-,16-,17+/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(2-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate?
[(1R,2R,3S,4R)-2,3-dihydroxy-4-[(2-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate has a molecular weight of 420.45 g/mol, XLogP of -0.47, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(2-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 71715144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).