[(3R,4S)-3,4,5-trihydroxy-2-oxo-6-sulfanylidenehexyl] dihydrogen phosphate

C6H11O8PS — CID 87930759

IUPAC[(3R,4S)-3,4,5-trihydroxy-2-oxo-6-sulfanylidenehexyl] dihydrogen phosphate
SMILESO=C(COP(=O)(O)O)[C@H](O)[C@H](O)C(O)C=S
InChIInChI=1S/C6H11O8PS/c7-3(1-14-15(11,12)13)5(9)6(10)4(8)2-16/h2,4-6,8-10H,1H2,(H2,11,12,13)/t4?,5-,6+/m0/s1
InChIKeyFIQBEBAUCXBQLX-DUAGOPDLSA-N
MW274.19 g/mol
LogP-2.25
Rot. Bonds7

About [(3R,4S)-3,4,5-trihydroxy-2-oxo-6-sulfanylidenehexyl] dihydrogen phosphate

[(3R,4S)-3,4,5-trihydroxy-2-oxo-6-sulfanylidenehexyl] dihydrogen phosphate (PubChem CID 87930759) has the molecular formula C6H11O8PS and a molecular weight of 274.19 g/mol. Its IUPAC name is [(3R,4S)-3,4,5-trihydroxy-2-oxo-6-sulfanylidenehexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(3R,4S)-3,4,5-trihydroxy-2-oxo-6-sulfanylidenehexyl] dihydrogen phosphate
PubChem CID87930759
Molecular FormulaC6H11O8PS
Molecular Weight274.19 g/mol
Exact Mass273.99
IUPAC Name[(3R,4S)-3,4,5-trihydroxy-2-oxo-6-sulfanylidenehexyl] dihydrogen phosphate
SMILESO=C(COP(=O)(O)O)[C@H](O)[C@H](O)C(O)C=S
InChIInChI=1S/C6H11O8PS/c7-3(1-14-15(11,12)13)5(9)6(10)4(8)2-16/h2,4-6,8-10H,1H2,(H2,11,12,13)/t4?,5-,6+/m0/s1
InChIKeyFIQBEBAUCXBQLX-DUAGOPDLSA-N
XLogP-2.25
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 5-2.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3,4,5-trihydroxy-2-oxo-6-sulfanylidenehexyl] dihydrogen phosphate?
The IUPAC name of [(3R,4S)-3,4,5-trihydroxy-2-oxo-6-sulfanylidenehexyl] dihydrogen phosphate (CID 87930759) is [(3R,4S)-3,4,5-trihydroxy-2-oxo-6-sulfanylidenehexyl] dihydrogen phosphate.
What is the SMILES notation for [(3R,4S)-3,4,5-trihydroxy-2-oxo-6-sulfanylidenehexyl] dihydrogen phosphate?
The canonical SMILES for [(3R,4S)-3,4,5-trihydroxy-2-oxo-6-sulfanylidenehexyl] dihydrogen phosphate is O=C(COP(=O)(O)O)[C@H](O)[C@H](O)C(O)C=S.
What is the InChIKey of [(3R,4S)-3,4,5-trihydroxy-2-oxo-6-sulfanylidenehexyl] dihydrogen phosphate?
The InChIKey is FIQBEBAUCXBQLX-DUAGOPDLSA-N. The full InChI is InChI=1S/C6H11O8PS/c7-3(1-14-15(11,12)13)5(9)6(10)4(8)2-16/h2,4-6,8-10H,1H2,(H2,11,12,13)/t4?,5-,6+/m0/s1.
What are the key properties of [(3R,4S)-3,4,5-trihydroxy-2-oxo-6-sulfanylidenehexyl] dihydrogen phosphate?
[(3R,4S)-3,4,5-trihydroxy-2-oxo-6-sulfanylidenehexyl] dihydrogen phosphate has a molecular weight of 274.19 g/mol, XLogP of -2.25, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3,4,5-trihydroxy-2-oxo-6-sulfanylidenehexyl] dihydrogen phosphate is sourced from PubChem (CID 87930759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).