[(3R,4R,5R)-4,5,6-trihydroxy-2-sulfanylidenehexan-3-yl] dihydrogen phosphate

C6H13O7PS — CID 118130816

IUPAC[(3R,4R,5R)-4,5,6-trihydroxy-2-sulfanylidenehexan-3-yl] dihydrogen phosphate
SMILESCC(=S)[C@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H13O7PS/c1-3(15)6(13-14(10,11)12)5(9)4(8)2-7/h4-9H,2H2,1H3,(H2,10,11,12)/t4-,5-,6+/m1/s1
InChIKeyZOWOKBAAXVGGRR-PBXRRBTRSA-N
MW260.20 g/mol
LogP-1.43
Rot. Bonds6

About [(3R,4R,5R)-4,5,6-trihydroxy-2-sulfanylidenehexan-3-yl] dihydrogen phosphate

[(3R,4R,5R)-4,5,6-trihydroxy-2-sulfanylidenehexan-3-yl] dihydrogen phosphate (PubChem CID 118130816) has the molecular formula C6H13O7PS and a molecular weight of 260.20 g/mol. Its IUPAC name is [(3R,4R,5R)-4,5,6-trihydroxy-2-sulfanylidenehexan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(3R,4R,5R)-4,5,6-trihydroxy-2-sulfanylidenehexan-3-yl] dihydrogen phosphate
PubChem CID118130816
Molecular FormulaC6H13O7PS
Molecular Weight260.20 g/mol
Exact Mass260.01
IUPAC Name[(3R,4R,5R)-4,5,6-trihydroxy-2-sulfanylidenehexan-3-yl] dihydrogen phosphate
SMILESCC(=S)[C@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H13O7PS/c1-3(15)6(13-14(10,11)12)5(9)4(8)2-7/h4-9H,2H2,1H3,(H2,10,11,12)/t4-,5-,6+/m1/s1
InChIKeyZOWOKBAAXVGGRR-PBXRRBTRSA-N
XLogP-1.43
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 5-1.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S)-1,2,3,4-tetrahydroxybutyl] dihydrogen phosphate
CID 174690101
(3S,4R,5R)-3,4,5,6-tetrahydroxyhexane-2-thione
CID 140693251
(2R,3S)-pentane-1,2,3,4-tetrol;phosphoric acid
CID 159509366
pentane-1,2,3,4-tetrol;phosphoric acid
CID 174620761
(1,3,4,5,6,7,8-heptahydroxy-2-oxooctyl) dihydrogen phosphate
CID 57055187
[(2R,3S,4S,5R)-4,5,6-trihydroxy-1-oxo-2-phosphonooxyhexan-3-yl] dihydrogen phosphate
CID 21155772
(3R,4R,5R)-4,5,6-trihydroxy-3-methoxyhexan-2-one
CID 21307661
(3S,4R,5R)-3-aminooxy-4,5,6-trihydroxyhexan-2-one
CID 88612137
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dihydrogen phosphate
CID 160529298
(4R,5R)-5,6-dihydroxy-2-oxo-4-phosphonooxyhexanoic acid
CID 154430879
dicalcium;hydride;[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate
CID 173279543
ethyl [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen phosphate
CID 142806932

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-4,5,6-trihydroxy-2-sulfanylidenehexan-3-yl] dihydrogen phosphate?
The IUPAC name of [(3R,4R,5R)-4,5,6-trihydroxy-2-sulfanylidenehexan-3-yl] dihydrogen phosphate (CID 118130816) is [(3R,4R,5R)-4,5,6-trihydroxy-2-sulfanylidenehexan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(3R,4R,5R)-4,5,6-trihydroxy-2-sulfanylidenehexan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(3R,4R,5R)-4,5,6-trihydroxy-2-sulfanylidenehexan-3-yl] dihydrogen phosphate is CC(=S)[C@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(3R,4R,5R)-4,5,6-trihydroxy-2-sulfanylidenehexan-3-yl] dihydrogen phosphate?
The InChIKey is ZOWOKBAAXVGGRR-PBXRRBTRSA-N. The full InChI is InChI=1S/C6H13O7PS/c1-3(15)6(13-14(10,11)12)5(9)4(8)2-7/h4-9H,2H2,1H3,(H2,10,11,12)/t4-,5-,6+/m1/s1.
What are the key properties of [(3R,4R,5R)-4,5,6-trihydroxy-2-sulfanylidenehexan-3-yl] dihydrogen phosphate?
[(3R,4R,5R)-4,5,6-trihydroxy-2-sulfanylidenehexan-3-yl] dihydrogen phosphate has a molecular weight of 260.20 g/mol, XLogP of -1.43, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-4,5,6-trihydroxy-2-sulfanylidenehexan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 118130816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).