[[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C6H15O13P3 — CID 131769914

IUPAC[[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C6H15O13P3/c1-3-5(7)6(8)4(17-3)2-16-21(12,13)19-22(14,15)18-20(9,10)11/h3-8H,2H2,1H3,(H,12,13)(H,14,15)(H2,9,10,11)/t3-,4+,5-,6+/m0/s1
InChIKeyUPWHZOYYXHKXLQ-BGPJRJDNSA-N
MW388.10 g/mol
LogP-1.16
Rot. Bonds7

About [[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 131769914) has the molecular formula C6H15O13P3 and a molecular weight of 388.10 g/mol. Its IUPAC name is [[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID131769914
Molecular FormulaC6H15O13P3
Molecular Weight388.10 g/mol
Exact Mass387.97
IUPAC Name[[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C6H15O13P3/c1-3-5(7)6(8)4(17-3)2-16-21(12,13)19-22(14,15)18-20(9,10)11/h3-8H,2H2,1H3,(H,12,13)(H,14,15)(H2,9,10,11)/t3-,4+,5-,6+/m0/s1
InChIKeyUPWHZOYYXHKXLQ-BGPJRJDNSA-N
XLogP-1.16
TPSA209.51 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.10
LogP ≤ 5-1.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 131769914) is [[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is UPWHZOYYXHKXLQ-BGPJRJDNSA-N. The full InChI is InChI=1S/C6H15O13P3/c1-3-5(7)6(8)4(17-3)2-16-21(12,13)19-22(14,15)18-20(9,10)11/h3-8H,2H2,1H3,(H,12,13)(H,14,15)(H2,9,10,11)/t3-,4+,5-,6+/m0/s1.
What are the key properties of [[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 388.10 g/mol, XLogP of -1.16, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 131769914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).