sodium;(2S,3S,4S,5R)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;trimethylazanium

C21H31N2NaO17S — CID 15981096

IUPACsodium;(2S,3S,4S,5R)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;trimethylazanium
SMILESC[NH+](C)C.O=C([O-])[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](Oc3ccc([N+](=O)[O-])cc3)O[C@H](COS(=O)(=O)[O-])[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C18H23NO17S.C3H9N.Na/c20-9-8(5-32-37(29,30)31)34-18(33-7-3-1-6(2-4-7)19(27)28)13(24)14(9)35-17-12(23)10(21)11(22)15(36-17)16(25)26;1-4(2)3;/h1-4,8-15,17-18,20-24H,5H2,(H,25,26)(H,29,30,31);1-3H3;/q;;+1/p-1/t8-,9-,10+,11+,12-,13-,14+,15+,17?,18-;;/m1../s1
InChIKeySTQCYFYVZLRZSV-PQRDGPNTSA-M
MW638.53 g/mol
LogP-9.40
Rot. Bonds9

About sodium;(2S,3S,4S,5R)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;trimethylazanium

sodium;(2S,3S,4S,5R)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;trimethylazanium (PubChem CID 15981096) has the molecular formula C21H31N2NaO17S and a molecular weight of 638.53 g/mol. Its IUPAC name is sodium;(2S,3S,4S,5R)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;trimethylazanium.

Molecular Properties

Compound Namesodium;(2S,3S,4S,5R)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;trimethylazanium
PubChem CID15981096
Molecular FormulaC21H31N2NaO17S
Molecular Weight638.53 g/mol
Exact Mass638.12
IUPAC Namesodium;(2S,3S,4S,5R)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;trimethylazanium
SMILESC[NH+](C)C.O=C([O-])[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](Oc3ccc([N+](=O)[O-])cc3)O[C@H](COS(=O)(=O)[O-])[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C18H23NO17S.C3H9N.Na/c20-9-8(5-32-37(29,30)31)34-18(33-7-3-1-6(2-4-7)19(27)28)13(24)14(9)35-17-12(23)10(21)11(22)15(36-17)16(25)26;1-4(2)3;/h1-4,8-15,17-18,20-24H,5H2,(H,25,26)(H,29,30,31);1-3H3;/q;;+1/p-1/t8-,9-,10+,11+,12-,13-,14+,15+,17?,18-;;/m1../s1
InChIKeySTQCYFYVZLRZSV-PQRDGPNTSA-M
XLogP-9.40
TPSA292.21 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.53
LogP ≤ 5-9.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze sodium;(2S,3S,4S,5R)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;trimethylazanium with MolForge

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Related Compounds

trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-(4-methoxyphenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 101339478
sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate
CID 101339304
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101336196
disodium;[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
CID 102333050
sodium [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate
CID 102379892
disodium;(3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 140602213
potassium [5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate
CID 50909627
actinium;(2S,3S,4S,5R)-6-[(2S,3S,5R)-2,3,5-trihydroxy-6-(4-nitrophenoxy)oxan-4-yl]oxyoxane-2,3,4,5-tetrol
CID 163199484
(2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxyoxane-3,4,5-triol
CID 101001160
(5S)-2-[(2R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134693144
(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57496880
N-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 98047019

Frequently Asked Questions

What is the IUPAC name of sodium;(2S,3S,4S,5R)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;trimethylazanium?
The IUPAC name of sodium;(2S,3S,4S,5R)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;trimethylazanium (CID 15981096) is sodium;(2S,3S,4S,5R)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;trimethylazanium.
What is the SMILES notation for sodium;(2S,3S,4S,5R)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;trimethylazanium?
The canonical SMILES for sodium;(2S,3S,4S,5R)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;trimethylazanium is C[NH+](C)C.O=C([O-])[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](Oc3ccc([N+](=O)[O-])cc3)O[C@H](COS(=O)(=O)[O-])[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.[Na+].
What is the InChIKey of sodium;(2S,3S,4S,5R)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;trimethylazanium?
The InChIKey is STQCYFYVZLRZSV-PQRDGPNTSA-M. The full InChI is InChI=1S/C18H23NO17S.C3H9N.Na/c20-9-8(5-32-37(29,30)31)34-18(33-7-3-1-6(2-4-7)19(27)28)13(24)14(9)35-17-12(23)10(21)11(22)15(36-17)16(25)26;1-4(2)3;/h1-4,8-15,17-18,20-24H,5H2,(H,25,26)(H,29,30,31);1-3H3;/q;;+1/p-1/t8-,9-,10+,11+,12-,13-,14+,15+,17?,18-;;/m1../s1.
What are the key properties of sodium;(2S,3S,4S,5R)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;trimethylazanium?
sodium;(2S,3S,4S,5R)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;trimethylazanium has a molecular weight of 638.53 g/mol, XLogP of -9.40, 9 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2S,3S,4S,5R)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;trimethylazanium is sourced from PubChem (CID 15981096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).