(3,4,5-trihydroxy-2-sulfanylidenehexyl) dihydrogen phosphate

C6H13O7PS — CID 138504850

IUPAC(3,4,5-trihydroxy-2-sulfanylidenehexyl) dihydrogen phosphate
SMILESCC(O)C(O)C(O)C(=S)COP(=O)(O)O
InChIInChI=1S/C6H13O7PS/c1-3(7)5(8)6(9)4(15)2-13-14(10,11)12/h3,5-9H,2H2,1H3,(H2,10,11,12)
InChIKeyZZHNIYTWCFKHNB-UHFFFAOYSA-N
MW260.20 g/mol
LogP-1.43
Rot. Bonds6

About (3,4,5-trihydroxy-2-sulfanylidenehexyl) dihydrogen phosphate

(3,4,5-trihydroxy-2-sulfanylidenehexyl) dihydrogen phosphate (PubChem CID 138504850) has the molecular formula C6H13O7PS and a molecular weight of 260.20 g/mol. Its IUPAC name is (3,4,5-trihydroxy-2-sulfanylidenehexyl) dihydrogen phosphate.

Molecular Properties

Compound Name(3,4,5-trihydroxy-2-sulfanylidenehexyl) dihydrogen phosphate
PubChem CID138504850
Molecular FormulaC6H13O7PS
Molecular Weight260.20 g/mol
Exact Mass260.01
IUPAC Name(3,4,5-trihydroxy-2-sulfanylidenehexyl) dihydrogen phosphate
SMILESCC(O)C(O)C(O)C(=S)COP(=O)(O)O
InChIInChI=1S/C6H13O7PS/c1-3(7)5(8)6(9)4(15)2-13-14(10,11)12/h3,5-9H,2H2,1H3,(H2,10,11,12)
InChIKeyZZHNIYTWCFKHNB-UHFFFAOYSA-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'}

Analyze (3,4,5-trihydroxy-2-sulfanylidenehexyl) dihydrogen phosphate 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

(4,5,6-trihydroxy-2,3-dioxoheptyl) dihydrogen phosphate
CID 91581706
(2S)-2-hydroxypropanal;[(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexyl] dihydrogen phosphate
CID 157152928
[(4R,5S)-5-amino-4,6,7-trihydroxy-2,3-dioxooctyl] dihydrogen phosphate
CID 91551550
[(3R,4R,5R)-3,4,5-trihydroxy-2-oxohexyl] phosphate
CID 25245598
[(3R,4S)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate
CID 14844446
[(3S,4R)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate
CID 14844445
[(3R,4S)-3,4,5-trihydroxy-2-oxo-6-sulfanylidenehexyl] dihydrogen phosphate
CID 87930759
[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate
CID 138611496
[(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate
CID 53481986
sodium;hydride;[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate
CID 173292543
[(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate
CID 135053948
[(3S)-3,4-dihydroxy-2-oxobutyl] dihydrogen phosphate
CID 5459897

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trihydroxy-2-sulfanylidenehexyl) dihydrogen phosphate?
The IUPAC name of (3,4,5-trihydroxy-2-sulfanylidenehexyl) dihydrogen phosphate (CID 138504850) is (3,4,5-trihydroxy-2-sulfanylidenehexyl) dihydrogen phosphate.
What is the SMILES notation for (3,4,5-trihydroxy-2-sulfanylidenehexyl) dihydrogen phosphate?
The canonical SMILES for (3,4,5-trihydroxy-2-sulfanylidenehexyl) dihydrogen phosphate is CC(O)C(O)C(O)C(=S)COP(=O)(O)O.
What is the InChIKey of (3,4,5-trihydroxy-2-sulfanylidenehexyl) dihydrogen phosphate?
The InChIKey is ZZHNIYTWCFKHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O7PS/c1-3(7)5(8)6(9)4(15)2-13-14(10,11)12/h3,5-9H,2H2,1H3,(H2,10,11,12).
What are the key properties of (3,4,5-trihydroxy-2-sulfanylidenehexyl) dihydrogen phosphate?
(3,4,5-trihydroxy-2-sulfanylidenehexyl) 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 (3,4,5-trihydroxy-2-sulfanylidenehexyl) dihydrogen phosphate is sourced from PubChem (CID 138504850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).