[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(4-aminophenyl)sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

C18H27NO31S8 — CID 13384999

IUPAC[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(4-aminophenyl)sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
SMILESNc1ccc(S[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)cc1
InChIInChI=1S/C18H27NO31S8/c19-7-1-3-8(4-2-7)51-18-16(50-58(38,39)40)13(47-55(29,30)31)11(9(44-18)5-41-52(20,21)22)45-17-15(49-57(35,36)37)14(48-56(32,33)34)12(46-54(26,27)28)10(43-17)6-42-53(23,24)25/h1-4,9-18H,5-6,19H2,(H,20,21,22)(H,23,24,25)(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)/t9-,10-,11-,12-,13+,14+,15-,16-,17-,18+/m1/s1
InChIKeyHEFQYVCESYJNCQ-TXSAWVTMSA-N
MW1009.93 g/mol
LogP-4.23
Rot. Bonds20

About [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(4-aminophenyl)sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(4-aminophenyl)sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 13384999) has the molecular formula C18H27NO31S8 and a molecular weight of 1009.93 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(4-aminophenyl)sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(4-aminophenyl)sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
PubChem CID13384999
Molecular FormulaC18H27NO31S8
Molecular Weight1009.93 g/mol
Exact Mass1008.83
IUPAC Name[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(4-aminophenyl)sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
SMILESNc1ccc(S[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)cc1
InChIInChI=1S/C18H27NO31S8/c19-7-1-3-8(4-2-7)51-18-16(50-58(38,39)40)13(47-55(29,30)31)11(9(44-18)5-41-52(20,21)22)45-17-15(49-57(35,36)37)14(48-56(32,33)34)12(46-54(26,27)28)10(43-17)6-42-53(23,24)25/h1-4,9-18H,5-6,19H2,(H,20,21,22)(H,23,24,25)(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)/t9-,10-,11-,12-,13+,14+,15-,16-,17-,18+/m1/s1
InChIKeyHEFQYVCESYJNCQ-TXSAWVTMSA-N
XLogP-4.23
TPSA498.91 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.93
LogP ≤ 5-4.23
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(4-aminophenyl)sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(4-aminophenyl)sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(4-aminophenyl)sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (CID 13384999) is [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(4-aminophenyl)sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(4-aminophenyl)sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(4-aminophenyl)sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is Nc1ccc(S[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)cc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(4-aminophenyl)sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The InChIKey is HEFQYVCESYJNCQ-TXSAWVTMSA-N. The full InChI is InChI=1S/C18H27NO31S8/c19-7-1-3-8(4-2-7)51-18-16(50-58(38,39)40)13(47-55(29,30)31)11(9(44-18)5-41-52(20,21)22)45-17-15(49-57(35,36)37)14(48-56(32,33)34)12(46-54(26,27)28)10(43-17)6-42-53(23,24)25/h1-4,9-18H,5-6,19H2,(H,20,21,22)(H,23,24,25)(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)/t9-,10-,11-,12-,13+,14+,15-,16-,17-,18+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(4-aminophenyl)sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(4-aminophenyl)sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 1009.93 g/mol, XLogP of -4.23, 20 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(4-aminophenyl)sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 13384999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).