[(2R,3S)-2,3-dihydroxy-5-methylsulfanyl-4-oxopentyl] phosphate

C6H11O7PS-2 — CID 90657999

IUPAC[(2R,3S)-2,3-dihydroxy-5-methylsulfanyl-4-oxopentyl] phosphate
SMILESCSCC(=O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-]
InChIInChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h4,6-7,9H,2-3H2,1H3,(H2,10,11,12)/p-2/t4-,6+/m1/s1
InChIKeyJQZPXWYLEQDBGH-XINAWCOVSA-L
MW258.19 g/mol
LogP-2.51
Rot. Bonds7

About [(2R,3S)-2,3-dihydroxy-5-methylsulfanyl-4-oxopentyl] phosphate

[(2R,3S)-2,3-dihydroxy-5-methylsulfanyl-4-oxopentyl] phosphate (PubChem CID 90657999) has the molecular formula C6H11O7PS-2 and a molecular weight of 258.19 g/mol. Its IUPAC name is [(2R,3S)-2,3-dihydroxy-5-methylsulfanyl-4-oxopentyl] phosphate.

Molecular Properties

Compound Name[(2R,3S)-2,3-dihydroxy-5-methylsulfanyl-4-oxopentyl] phosphate
PubChem CID90657999
Molecular FormulaC6H11O7PS-2
Molecular Weight258.19 g/mol
Exact Mass258.00
IUPAC Name[(2R,3S)-2,3-dihydroxy-5-methylsulfanyl-4-oxopentyl] phosphate
SMILESCSCC(=O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-]
InChIInChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h4,6-7,9H,2-3H2,1H3,(H2,10,11,12)/p-2/t4-,6+/m1/s1
InChIKeyJQZPXWYLEQDBGH-XINAWCOVSA-L
XLogP-2.51
TPSA129.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 5-2.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

disodium;[(2R,3S)-4-amino-2,3-dihydroxy-4-oxobutyl] phosphate
CID 59142123
[(2R,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 23615358
tetrasodium;[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonatooxyhexyl] phosphate;hydrate
CID 146014410
dipotassium;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 91872652
trisodium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate
CID 53393638
azane;platinum(2+);[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 173440071
calcium 2-hydroxypropyl phosphate
CID 20976017
(3R,4S,5R)-3,4,5-trihydroxy-6-phosphonatooxyhexanoate
CID 59071501
3,4,5-trihydroxy-6-phosphonatooxyhexanoate
CID 21130360
tripotassium;(3R,4S,5R)-3,4,5-trihydroxy-6-phosphonatooxyhexanoate
CID 173236721
(4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-phosphonatooxyheptanoate
CID 5460215
[(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate
CID 53481986

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2,3-dihydroxy-5-methylsulfanyl-4-oxopentyl] phosphate?
The IUPAC name of [(2R,3S)-2,3-dihydroxy-5-methylsulfanyl-4-oxopentyl] phosphate (CID 90657999) is [(2R,3S)-2,3-dihydroxy-5-methylsulfanyl-4-oxopentyl] phosphate.
What is the SMILES notation for [(2R,3S)-2,3-dihydroxy-5-methylsulfanyl-4-oxopentyl] phosphate?
The canonical SMILES for [(2R,3S)-2,3-dihydroxy-5-methylsulfanyl-4-oxopentyl] phosphate is CSCC(=O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-].
What is the InChIKey of [(2R,3S)-2,3-dihydroxy-5-methylsulfanyl-4-oxopentyl] phosphate?
The InChIKey is JQZPXWYLEQDBGH-XINAWCOVSA-L. The full InChI is InChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h4,6-7,9H,2-3H2,1H3,(H2,10,11,12)/p-2/t4-,6+/m1/s1.
What are the key properties of [(2R,3S)-2,3-dihydroxy-5-methylsulfanyl-4-oxopentyl] phosphate?
[(2R,3S)-2,3-dihydroxy-5-methylsulfanyl-4-oxopentyl] phosphate has a molecular weight of 258.19 g/mol, XLogP of -2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2,3-dihydroxy-5-methylsulfanyl-4-oxopentyl] phosphate is sourced from PubChem (CID 90657999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).