[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate

C6H13O12P2- — CID 46936503

IUPAC[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate
SMILESO=P([O-])(O)O[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/p-1/t2-,3-,4+,5-,6+/m0/s1
InChIKeyRWHOZGRAXYWRNX-MDMQIMBFSA-M
MW339.11 g/mol
LogP-3.62
Rot. Bonds5

About [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate

[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate (PubChem CID 46936503) has the molecular formula C6H13O12P2- and a molecular weight of 339.11 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate
PubChem CID46936503
Molecular FormulaC6H13O12P2-
Molecular Weight339.11 g/mol
Exact Mass338.99
IUPAC Name[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate
SMILESO=P([O-])(O)O[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/p-1/t2-,3-,4+,5-,6+/m0/s1
InChIKeyRWHOZGRAXYWRNX-MDMQIMBFSA-M
XLogP-3.62
TPSA206.27 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.11
LogP ≤ 5-3.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] dihydrogen phosphate
CID 123165399
CID 133112741
CID 133112741
bis[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy]phosphoryl bis[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphate
CID 87535899
sodium [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 23716114
[(3S,6R)-3,4,5-trihydroxy-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate
CID 70905911
[3,4-dihydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxyoxolan-2-yl]methyl phosphate
CID 171319492
[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl dihydrogen phosphate
CID 91858270
[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl] hydrogen phosphate
CID 171055781
CID 131865245
CID 131865245
[(3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167077165
[(2R,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 91746440
[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46876838

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate (CID 46936503) is [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate is O=P([O-])(O)O[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate?
The InChIKey is RWHOZGRAXYWRNX-MDMQIMBFSA-M. The full InChI is InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/p-1/t2-,3-,4+,5-,6+/m0/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate?
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate has a molecular weight of 339.11 g/mol, XLogP of -3.62, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 46936503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).