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

C6H13O7PS — CID 11988266

IUPAC[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] dihydrogen phosphate
SMILESCSC[C@H]1O[C@H](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)/t3-,4-,5-,6-/m1/s1
InChIKeyJTFITTQBRJDSTL-KVTDHHQDSA-N
MW260.20 g/mol
LogP-1.09
Rot. Bonds4

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

[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] dihydrogen phosphate (PubChem CID 11988266) has the molecular formula C6H13O7PS and a molecular weight of 260.20 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] dihydrogen phosphate
PubChem CID11988266
Molecular FormulaC6H13O7PS
Molecular Weight260.20 g/mol
Exact Mass260.01
IUPAC Name[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] dihydrogen phosphate
SMILESCSC[C@H]1O[C@H](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)/t3-,4-,5-,6-/m1/s1
InChIKeyJTFITTQBRJDSTL-KVTDHHQDSA-N
XLogP-1.09
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 5-1.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] dihydrogen phosphate?
The IUPAC name of [(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] dihydrogen phosphate (CID 11988266) is [(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] dihydrogen phosphate is CSC[C@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] dihydrogen phosphate?
The InChIKey is JTFITTQBRJDSTL-KVTDHHQDSA-N. 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)/t3-,4-,5-,6-/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] dihydrogen phosphate?
[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] dihydrogen phosphate has a molecular weight of 260.20 g/mol, XLogP of -1.09, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 11988266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).