[(Z)-[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-5-methylsulfinylpentylidene]amino] sulfate

C18H32NO15S3- — CID 154572764

IUPAC[(Z)-[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-5-methylsulfinylpentylidene]amino] sulfate
SMILESCS(=O)CCCC/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H33NO15S3/c1-36(27)5-3-2-4-10(19-34-37(28,29)30)35-18-15(26)13(24)16(9(7-21)32-18)33-17-14(25)12(23)11(22)8(6-20)31-17/h8-9,11-18,20-26H,2-7H2,1H3,(H,28,29,30)/p-1/b19-10-/t8-,9-,11-,12+,13-,14-,15-,16-,17-,18+,36?/m1/s1
InChIKeyXADULOLJOIPCRO-GNASCFGCSA-M
MW598.65 g/mol
LogP-4.32
Rot. Bonds12

About [(Z)-[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-5-methylsulfinylpentylidene]amino] sulfate

[(Z)-[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-5-methylsulfinylpentylidene]amino] sulfate (PubChem CID 154572764) has the molecular formula C18H32NO15S3- and a molecular weight of 598.65 g/mol. Its IUPAC name is [(Z)-[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-5-methylsulfinylpentylidene]amino] sulfate.

Molecular Properties

Compound Name[(Z)-[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-5-methylsulfinylpentylidene]amino] sulfate
PubChem CID154572764
Molecular FormulaC18H32NO15S3-
Molecular Weight598.65 g/mol
Exact Mass598.09
IUPAC Name[(Z)-[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-5-methylsulfinylpentylidene]amino] sulfate
SMILESCS(=O)CCCC/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H33NO15S3/c1-36(27)5-3-2-4-10(19-34-37(28,29)30)35-18-15(26)13(24)16(9(7-21)32-18)33-17-14(25)12(23)11(22)8(6-20)31-17/h8-9,11-18,20-26H,2-7H2,1H3,(H,28,29,30)/p-1/b19-10-/t8-,9-,11-,12+,13-,14-,15-,16-,17-,18+,36?/m1/s1
InChIKeyXADULOLJOIPCRO-GNASCFGCSA-M
XLogP-4.32
TPSA265.16 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500598.65
LogP ≤ 5-4.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(Z)-[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-5-methylsulfinylpentylidene]amino] sulfate with MolForge

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Related Compounds

[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1Z)-5-methylsulfinyl-N-sulfooxypentanimidothioate
CID 154572763
[[4-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutylidene]amino] sulfate
CID 656542
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-methylsulfinyl-N-sulfooxypentanimidothioate
CID 656557
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-[(R)-methylsulfinyl]-N-sulfooxypentanimidothioate
CID 125125753
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-7-methylsulfinyl-N-sulfooxyheptanimidothioate
CID 157010192
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-7-[(S)-methylsulfinyl]-N-sulfooxyheptanimidothioate
CID 163193142
[(Z)-[5,5-dideuterio-5-(trideuteriomethylsulfinyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl(413C)pentylidene]amino] sulfate
CID 102158903
[(Z)-[5-methylsulfanyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] sulfate
CID 6122932
[(Z)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylideneamino] sulfate
CID 20843365
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylsulfinyl-N-sulfooxyethanimidothioate
CID 163124622
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-sulfooxyheptanimidothioate
CID 162825040
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-7-methylsulfanyl-N-sulfooxyheptanimidothioate
CID 101476239

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-5-methylsulfinylpentylidene]amino] sulfate?
The IUPAC name of [(Z)-[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-5-methylsulfinylpentylidene]amino] sulfate (CID 154572764) is [(Z)-[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-5-methylsulfinylpentylidene]amino] sulfate.
What is the SMILES notation for [(Z)-[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-5-methylsulfinylpentylidene]amino] sulfate?
The canonical SMILES for [(Z)-[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-5-methylsulfinylpentylidene]amino] sulfate is CS(=O)CCCC/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.
What is the InChIKey of [(Z)-[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-5-methylsulfinylpentylidene]amino] sulfate?
The InChIKey is XADULOLJOIPCRO-GNASCFGCSA-M. The full InChI is InChI=1S/C18H33NO15S3/c1-36(27)5-3-2-4-10(19-34-37(28,29)30)35-18-15(26)13(24)16(9(7-21)32-18)33-17-14(25)12(23)11(22)8(6-20)31-17/h8-9,11-18,20-26H,2-7H2,1H3,(H,28,29,30)/p-1/b19-10-/t8-,9-,11-,12+,13-,14-,15-,16-,17-,18+,36?/m1/s1.
What are the key properties of [(Z)-[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-5-methylsulfinylpentylidene]amino] sulfate?
[(Z)-[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-5-methylsulfinylpentylidene]amino] sulfate has a molecular weight of 598.65 g/mol, XLogP of -4.32, 12 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-5-methylsulfinylpentylidene]amino] sulfate is sourced from PubChem (CID 154572764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).