[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphono hydrogen phosphate

C5H13O14P3 — CID 7339

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

About [(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphono hydrogen phosphate

[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphono hydrogen phosphate (PubChem CID 7339) has the molecular formula C5H13O14P3 and a molecular weight of 390.07 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphono hydrogen phosphate
PubChem CID7339
Molecular FormulaC5H13O14P3
Molecular Weight390.07 g/mol
Exact Mass389.95
IUPAC Name[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5-/m1/s1
InChIKeyPQGCEDQWHSBAJP-TXICZTDVSA-N
XLogP-2.23
TPSA229.74 Ų
H-Bond Donors7
H-Bond Acceptors9
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 ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,6-Di-O-phosphono-beta-D-fructofuranose
CID 10267
Fructose-1,6-Diphosphate
CID 445557
beta-D-fructose 6-phosphate
CID 440641
Glucose 1,6-bisphosphate
CID 82400
alpha-D-Ribose 5-phosphate
CID 440101
D-Ribose 5-phosphate
CID 439167
Ribose-1-Phosphate
CID 439236
D-fructose 1,6-bisphosphate
CID 172313
beta-D-fructofuranose 1-phosphate
CID 10400369
D-Fructose 6-phosphate
CID 439160
alpha-D-Xylose 1-phosphate
CID 440102
5-O-Phosphonato-1-O-((phosphonatooxy)phosphinato)pentofuranose
CID 20848918

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphono hydrogen phosphate?
The IUPAC name of [(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphono hydrogen phosphate (CID 7339) is [(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphono hydrogen phosphate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphono hydrogen phosphate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphono hydrogen phosphate is O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphono hydrogen phosphate?
The InChIKey is PQGCEDQWHSBAJP-TXICZTDVSA-N. The full InChI is InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphono hydrogen phosphate?
[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphono hydrogen phosphate has a molecular weight of 390.07 g/mol, XLogP of -2.23, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphono hydrogen phosphate is sourced from PubChem (CID 7339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).