[(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

C18H33NO15S3 — CID 154572763

IUPAC[(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
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)/b19-10-/t8-,9-,11-,12+,13-,14-,15-,16-,17-,18+,36?/m1/s1
InChIKeyXADULOLJOIPCRO-GNASCFGCSA-N
MW599.65 g/mol
LogP-3.97
Rot. Bonds12

About [(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

[(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 (PubChem CID 154572763) has the molecular formula C18H33NO15S3 and a molecular weight of 599.65 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID154572763
Molecular FormulaC18H33NO15S3
Molecular Weight599.65 g/mol
Exact Mass599.10
IUPAC Name[(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
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)/b19-10-/t8-,9-,11-,12+,13-,14-,15-,16-,17-,18+,36?/m1/s1
InChIKeyXADULOLJOIPCRO-GNASCFGCSA-N
XLogP-3.97
TPSA262.33 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500599.65
LogP ≤ 5-3.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

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 [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(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
[[4-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutylidene]amino] sulfate
CID 656542
[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
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-4-sulfanyl-N-sulfooxybutanimidothioate
CID 102468175
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxybutanimidothioate
CID 20843370
methyl (5Z)-5-sulfooxyimino-5-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentanoate
CID 172916732

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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 [(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?
The InChIKey is XADULOLJOIPCRO-GNASCFGCSA-N. 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)/b19-10-/t8-,9-,11-,12+,13-,14-,15-,16-,17-,18+,36?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 599.65 g/mol, XLogP of -3.97, 12 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 154572763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).