[3,4-dihydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxyoxolan-2-yl]methyl phosphate

C5H11O14P3-2 — CID 171319492

IUPAC[3,4-dihydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxyoxolan-2-yl]methyl phosphate
SMILESO=P([O-])([O-])OCC1OC(OP(=O)(O)OP(=O)(O)O)C(O)C1O
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)/p-2
InChIKeyPQGCEDQWHSBAJP-UHFFFAOYSA-L
MW388.05 g/mol
LogP-3.50
Rot. Bonds7

About [3,4-dihydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxyoxolan-2-yl]methyl phosphate

[3,4-dihydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxyoxolan-2-yl]methyl phosphate (PubChem CID 171319492) has the molecular formula C5H11O14P3-2 and a molecular weight of 388.05 g/mol. Its IUPAC name is [3,4-dihydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxyoxolan-2-yl]methyl phosphate.

Molecular Properties

Compound Name[3,4-dihydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxyoxolan-2-yl]methyl phosphate
PubChem CID171319492
Molecular FormulaC5H11O14P3-2
Molecular Weight388.05 g/mol
Exact Mass387.94
IUPAC Name[3,4-dihydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxyoxolan-2-yl]methyl phosphate
SMILESO=P([O-])([O-])OCC1OC(OP(=O)(O)OP(=O)(O)O)C(O)C1O
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)/p-2
InChIKeyPQGCEDQWHSBAJP-UHFFFAOYSA-L
XLogP-3.50
TPSA235.40 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.05
LogP ≤ 5-3.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

phosphono [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 18657738
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate
CID 46936503
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl phosphate
CID 90659314
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
[(2S,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] dihydrogen phosphate
CID 123165399
CID 133112741
CID 133112741
[(2R,3S,4R)-3,4,5-trihydroxy(413C)oxolan-2-yl]methyl phosphate
CID 24794356
disodium;[(2S,3R,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
CID 171380674
disodium;[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
CID 45052218
[(2R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
CID 51351673
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
CID 23421199
cyclohexylazanium;[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl] phosphate;hydrate
CID 162516868

Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxyoxolan-2-yl]methyl phosphate?
The IUPAC name of [3,4-dihydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxyoxolan-2-yl]methyl phosphate (CID 171319492) is [3,4-dihydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxyoxolan-2-yl]methyl phosphate.
What is the SMILES notation for [3,4-dihydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxyoxolan-2-yl]methyl phosphate?
The canonical SMILES for [3,4-dihydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxyoxolan-2-yl]methyl phosphate is O=P([O-])([O-])OCC1OC(OP(=O)(O)OP(=O)(O)O)C(O)C1O.
What is the InChIKey of [3,4-dihydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxyoxolan-2-yl]methyl phosphate?
The InChIKey is PQGCEDQWHSBAJP-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of [3,4-dihydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxyoxolan-2-yl]methyl phosphate?
[3,4-dihydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxyoxolan-2-yl]methyl phosphate has a molecular weight of 388.05 g/mol, XLogP of -3.50, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dihydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 171319492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).