[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-ylsulfanyloxan-3-yl] 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate

C17H34N2O8S2 — CID 90969070

IUPAC[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-ylsulfanyloxan-3-yl] 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate
SMILESCC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1OS(=O)(=O)CCN1CCN(CCO)CC1
InChIInChI=1S/C17H34N2O8S2/c1-12(2)28-17-16(15(23)14(22)13(11-21)26-17)27-29(24,25)10-8-19-5-3-18(4-6-19)7-9-20/h12-17,20-23H,3-11H2,1-2H3/t13-,14+,15+,16-,17+/m1/s1
InChIKeyQQGZZMDEORCKGE-HMDCTGQHSA-N
MW458.60 g/mol
LogP-2.11
Rot. Bonds10

About [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-ylsulfanyloxan-3-yl] 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate

[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-ylsulfanyloxan-3-yl] 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate (PubChem CID 90969070) has the molecular formula C17H34N2O8S2 and a molecular weight of 458.60 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-ylsulfanyloxan-3-yl] 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-ylsulfanyloxan-3-yl] 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate
PubChem CID90969070
Molecular FormulaC17H34N2O8S2
Molecular Weight458.60 g/mol
Exact Mass458.18
IUPAC Name[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-ylsulfanyloxan-3-yl] 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate
SMILESCC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1OS(=O)(=O)CCN1CCN(CCO)CC1
InChIInChI=1S/C17H34N2O8S2/c1-12(2)28-17-16(15(23)14(22)13(11-21)26-17)27-29(24,25)10-8-19-5-3-18(4-6-19)7-9-20/h12-17,20-23H,3-11H2,1-2H3/t13-,14+,15+,16-,17+/m1/s1
InChIKeyQQGZZMDEORCKGE-HMDCTGQHSA-N
XLogP-2.11
TPSA140.00 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 5-2.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol;2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol
CID 174831518
(3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol
CID 132770107
2-[(2S,3S,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
CID 126968561
[(2R,3R,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 154942714
[(3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 46186722
[(2R,3R,4S,5R,6S)-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxan-3-yl] benzoate
CID 11091559
(2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]oxane-3,4-diol
CID 10881296
[(3R,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate
CID 174538730
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-propan-2-yloxy-6-sulfanyloxane-3,4-diol
CID 87069861
2-(hydroxymethyl)-6-(methylsulfonylmethylsulfanylmethylsulfanyl)oxane-3,4,5-triol
CID 73241622
2-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]ethyl]piperazin-1-yl]ethanesulfonic acid
CID 91431327
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-methylsulfanyloxane-3,4,5-triol
CID 67362044

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-ylsulfanyloxan-3-yl] 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate?
The IUPAC name of [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-ylsulfanyloxan-3-yl] 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate (CID 90969070) is [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-ylsulfanyloxan-3-yl] 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-ylsulfanyloxan-3-yl] 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-ylsulfanyloxan-3-yl] 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate is CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1OS(=O)(=O)CCN1CCN(CCO)CC1.
What is the InChIKey of [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-ylsulfanyloxan-3-yl] 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate?
The InChIKey is QQGZZMDEORCKGE-HMDCTGQHSA-N. The full InChI is InChI=1S/C17H34N2O8S2/c1-12(2)28-17-16(15(23)14(22)13(11-21)26-17)27-29(24,25)10-8-19-5-3-18(4-6-19)7-9-20/h12-17,20-23H,3-11H2,1-2H3/t13-,14+,15+,16-,17+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-ylsulfanyloxan-3-yl] 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate?
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-ylsulfanyloxan-3-yl] 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate has a molecular weight of 458.60 g/mol, XLogP of -2.11, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-ylsulfanyloxan-3-yl] 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate is sourced from PubChem (CID 90969070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).