[(2S,3S,4S)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methanesulfonate

C6H10O11PS-3 — CID 86289121

IUPAC[(2S,3S,4S)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methanesulfonate
SMILESO=P([O-])([O-])OCC1(O)O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H13O11PS/c7-4-3(1-19(13,14)15)17-6(9,5(4)8)2-16-18(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H,13,14,15)/p-3/t3-,4-,5+,6?/m1/s1
InChIKeyIZVMCURFIBVEOJ-VRPWFDPXSA-K
MW321.18 g/mol
LogP-4.81
Rot. Bonds5

About [(2S,3S,4S)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methanesulfonate

[(2S,3S,4S)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methanesulfonate (PubChem CID 86289121) has the molecular formula C6H10O11PS-3 and a molecular weight of 321.18 g/mol. Its IUPAC name is [(2S,3S,4S)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methanesulfonate.

Molecular Properties

Compound Name[(2S,3S,4S)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methanesulfonate
PubChem CID86289121
Molecular FormulaC6H10O11PS-3
Molecular Weight321.18 g/mol
Exact Mass320.97
IUPAC Name[(2S,3S,4S)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methanesulfonate
SMILESO=P([O-])([O-])OCC1(O)O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H13O11PS/c7-4-3(1-19(13,14)15)17-6(9,5(4)8)2-16-18(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H,13,14,15)/p-3/t3-,4-,5+,6?/m1/s1
InChIKeyIZVMCURFIBVEOJ-VRPWFDPXSA-K
XLogP-4.81
TPSA199.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.18
LogP ≤ 5-4.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methanesulfonate?
The IUPAC name of [(2S,3S,4S)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methanesulfonate (CID 86289121) is [(2S,3S,4S)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methanesulfonate.
What is the SMILES notation for [(2S,3S,4S)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methanesulfonate?
The canonical SMILES for [(2S,3S,4S)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methanesulfonate is O=P([O-])([O-])OCC1(O)O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4S)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methanesulfonate?
The InChIKey is IZVMCURFIBVEOJ-VRPWFDPXSA-K. The full InChI is InChI=1S/C6H13O11PS/c7-4-3(1-19(13,14)15)17-6(9,5(4)8)2-16-18(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H,13,14,15)/p-3/t3-,4-,5+,6?/m1/s1.
What are the key properties of [(2S,3S,4S)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methanesulfonate?
[(2S,3S,4S)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methanesulfonate has a molecular weight of 321.18 g/mol, XLogP of -4.81, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methanesulfonate is sourced from PubChem (CID 86289121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).