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

C5H13O14P3 — CID 87650480

IUPAC[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] diphosphono phosphate
SMILESO=P(O)(O)OP(=O)(OC1O[C@H](CO)[C@@H](O)[C@H]1O)OP(=O)(O)O
InChIInChI=1S/C5H13O14P3/c6-1-2-3(7)4(8)5(16-2)17-22(15,18-20(9,10)11)19-21(12,13)14/h2-8H,1H2,(H2,9,10,11)(H2,12,13,14)/t2-,3-,4-,5?/m1/s1
InChIKeyFHLZXSIKHCQWNI-SOOFDHNKSA-N
MW390.07 g/mol
LogP-2.23
Rot. Bonds7

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

[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] diphosphono phosphate (PubChem CID 87650480) has the molecular formula C5H13O14P3 and a molecular weight of 390.07 g/mol. Its IUPAC name is [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] diphosphono phosphate.

Molecular Properties

Compound Name[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] diphosphono phosphate
PubChem CID87650480
Molecular FormulaC5H13O14P3
Molecular Weight390.07 g/mol
Exact Mass389.95
IUPAC Name[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] diphosphono phosphate
SMILESO=P(O)(O)OP(=O)(OC1O[C@H](CO)[C@@H](O)[C@H]1O)OP(=O)(O)O
InChIInChI=1S/C5H13O14P3/c6-1-2-3(7)4(8)5(16-2)17-22(15,18-20(9,10)11)19-21(12,13)14/h2-8H,1H2,(H2,9,10,11)(H2,12,13,14)/t2-,3-,4-,5?/m1/s1
InChIKeyFHLZXSIKHCQWNI-SOOFDHNKSA-N
XLogP-2.23
TPSA229.74 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.07
LogP ≤ 5-2.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tris[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate
CID 22137230
[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
CID 134857855
tris[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 67063061
tris[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 70126079
phosphono [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 18657738
[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 58434201
[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 67794900
[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 12773693
[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate
CID 20849130
dibutyl [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 151990237
sodium [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 23716114
[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-ethylphosphinic acid
CID 11492451

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] diphosphono phosphate?
The IUPAC name of [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] diphosphono phosphate (CID 87650480) is [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] diphosphono phosphate.
What is the SMILES notation for [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] diphosphono phosphate?
The canonical SMILES for [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] diphosphono phosphate is O=P(O)(O)OP(=O)(OC1O[C@H](CO)[C@@H](O)[C@H]1O)OP(=O)(O)O.
What is the InChIKey of [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] diphosphono phosphate?
The InChIKey is FHLZXSIKHCQWNI-SOOFDHNKSA-N. The full InChI is InChI=1S/C5H13O14P3/c6-1-2-3(7)4(8)5(16-2)17-22(15,18-20(9,10)11)19-21(12,13)14/h2-8H,1H2,(H2,9,10,11)(H2,12,13,14)/t2-,3-,4-,5?/m1/s1.
What are the key properties of [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] diphosphono phosphate?
[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] diphosphono phosphate has a molecular weight of 390.07 g/mol, XLogP of -2.23, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] diphosphono phosphate is sourced from PubChem (CID 87650480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).