[hydroxy(phosphonooxy)phosphoryl] [(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] hydrogen phosphate

C5H13O14P3 — CID 126564236

IUPAC[hydroxy(phosphonooxy)phosphoryl] [(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] hydrogen phosphate
SMILESO=C(CO)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C5H13O14P3/c6-1-3(7)5(9)4(8)2-17-21(13,14)19-22(15,16)18-20(10,11)12/h4-6,8-9H,1-2H2,(H,13,14)(H,15,16)(H2,10,11,12)/t4-,5+/m1/s1
InChIKeyATVJWYCXJLIPFM-UHNVWZDZSA-N
MW390.07 g/mol
LogP-2.39
Rot. Bonds10

About [hydroxy(phosphonooxy)phosphoryl] [(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] hydrogen phosphate

[hydroxy(phosphonooxy)phosphoryl] [(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] hydrogen phosphate (PubChem CID 126564236) has the molecular formula C5H13O14P3 and a molecular weight of 390.07 g/mol. Its IUPAC name is [hydroxy(phosphonooxy)phosphoryl] [(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy(phosphonooxy)phosphoryl] [(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] hydrogen phosphate
PubChem CID126564236
Molecular FormulaC5H13O14P3
Molecular Weight390.07 g/mol
Exact Mass389.95
IUPAC Name[hydroxy(phosphonooxy)phosphoryl] [(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] hydrogen phosphate
SMILESO=C(CO)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C5H13O14P3/c6-1-3(7)5(9)4(8)2-17-21(13,14)19-22(15,16)18-20(10,11)12/h4-6,8-9H,1-2H2,(H,13,14)(H,15,16)(H2,10,11,12)/t4-,5+/m1/s1
InChIKeyATVJWYCXJLIPFM-UHNVWZDZSA-N
XLogP-2.39
TPSA237.58 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.07
LogP ≤ 5-2.39
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

[[(2R)-2,3-dihydroxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 130222863
phosphono [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] hydrogen phosphate
CID 126564155
[(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate
CID 53481986
[(2S)-2,4-dihydroxy-3-methylbutyl] phosphono hydrogen phosphate
CID 91754583
sodium;hydride;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate
CID 173404445
[hydroxy-(2-hydroxy-3-oxopropoxy)phosphoryl] phosphono hydrogen phosphate
CID 87287874
[hydroxy-(2-hydroxy-3-methylbut-3-enoxy)phosphoryl] phosphono hydrogen phosphate
CID 10224589
[(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] hydroxy hydrogen phosphate
CID 171125487
magnesium;hydride;phosphono (3,4,5,6-tetrahydroxy-2-oxohexyl) hydrogen phosphate
CID 174961959
azane;platinum(2+);[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 173440071
bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal
CID 175070891
[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 10212960

Frequently Asked Questions

What is the IUPAC name of [hydroxy(phosphonooxy)phosphoryl] [(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] hydrogen phosphate?
The IUPAC name of [hydroxy(phosphonooxy)phosphoryl] [(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] hydrogen phosphate (CID 126564236) is [hydroxy(phosphonooxy)phosphoryl] [(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] hydrogen phosphate.
What is the SMILES notation for [hydroxy(phosphonooxy)phosphoryl] [(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] hydrogen phosphate?
The canonical SMILES for [hydroxy(phosphonooxy)phosphoryl] [(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] hydrogen phosphate is O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [hydroxy(phosphonooxy)phosphoryl] [(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] hydrogen phosphate?
The InChIKey is ATVJWYCXJLIPFM-UHNVWZDZSA-N. The full InChI is InChI=1S/C5H13O14P3/c6-1-3(7)5(9)4(8)2-17-21(13,14)19-22(15,16)18-20(10,11)12/h4-6,8-9H,1-2H2,(H,13,14)(H,15,16)(H2,10,11,12)/t4-,5+/m1/s1.
What are the key properties of [hydroxy(phosphonooxy)phosphoryl] [(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] hydrogen phosphate?
[hydroxy(phosphonooxy)phosphoryl] [(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] hydrogen phosphate has a molecular weight of 390.07 g/mol, XLogP of -2.39, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy(phosphonooxy)phosphoryl] [(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] hydrogen phosphate is sourced from PubChem (CID 126564236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).