[(3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] phosphate

C6H11O7PS-2 — CID 52940236

IUPAC[(3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] phosphate
SMILESCSC[C@H]1OC(OP(=O)([O-])[O-])[C@H](O)[C@@H]1O
InChIInChI=1S/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/p-2/t3-,4-,5-,6?/m1/s1
InChIKeyJTFITTQBRJDSTL-JDJSBBGDSA-L
MW258.19 g/mol
LogP-2.36
Rot. Bonds4

About [(3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] phosphate

[(3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] phosphate (PubChem CID 52940236) has the molecular formula C6H11O7PS-2 and a molecular weight of 258.19 g/mol. Its IUPAC name is [(3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] phosphate.

Molecular Properties

Compound Name[(3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] phosphate
PubChem CID52940236
Molecular FormulaC6H11O7PS-2
Molecular Weight258.19 g/mol
Exact Mass258.00
IUPAC Name[(3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] phosphate
SMILESCSC[C@H]1OC(OP(=O)([O-])[O-])[C@H](O)[C@@H]1O
InChIInChI=1S/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/p-2/t3-,4-,5-,6?/m1/s1
InChIKeyJTFITTQBRJDSTL-JDJSBBGDSA-L
XLogP-2.36
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 5-2.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] phosphate?
The IUPAC name of [(3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] phosphate (CID 52940236) is [(3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] phosphate.
What is the SMILES notation for [(3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] phosphate?
The canonical SMILES for [(3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] phosphate is CSC[C@H]1OC(OP(=O)([O-])[O-])[C@H](O)[C@@H]1O.
What is the InChIKey of [(3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] phosphate?
The InChIKey is JTFITTQBRJDSTL-JDJSBBGDSA-L. The full InChI is InChI=1S/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/p-2/t3-,4-,5-,6?/m1/s1.
What are the key properties of [(3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] phosphate?
[(3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] phosphate has a molecular weight of 258.19 g/mol, XLogP of -2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] phosphate is sourced from PubChem (CID 52940236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).