phosphono [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] hydrogen phosphate

C5H12O11P2 — CID 126564155

IUPACphosphono [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] hydrogen phosphate
SMILESO=C(COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C5H12O11P2/c6-1-3(7)5(9)4(8)2-15-18(13,14)16-17(10,11)12/h3,5-7,9H,1-2H2,(H,13,14)(H2,10,11,12)/t3-,5+/m1/s1
InChIKeyBVTAWWVDJDCFKZ-WUJLRWPWSA-N
MW310.09 g/mol
LogP-2.50
Rot. Bonds8

About phosphono [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] hydrogen phosphate

phosphono [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] hydrogen phosphate (PubChem CID 126564155) has the molecular formula C5H12O11P2 and a molecular weight of 310.09 g/mol. Its IUPAC name is phosphono [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] hydrogen phosphate.

Molecular Properties

Compound Namephosphono [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] hydrogen phosphate
PubChem CID126564155
Molecular FormulaC5H12O11P2
Molecular Weight310.09 g/mol
Exact Mass309.99
IUPAC Namephosphono [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] hydrogen phosphate
SMILESO=C(COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C5H12O11P2/c6-1-3(7)5(9)4(8)2-15-18(13,14)16-17(10,11)12/h3,5-7,9H,1-2H2,(H,13,14)(H2,10,11,12)/t3-,5+/m1/s1
InChIKeyBVTAWWVDJDCFKZ-WUJLRWPWSA-N
XLogP-2.50
TPSA191.05 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.09
LogP ≤ 5-2.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

magnesium;hydride;phosphono (3,4,5,6-tetrahydroxy-2-oxohexyl) hydrogen phosphate
CID 174961959
[hydroxy(phosphonooxy)phosphoryl] [(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] hydrogen phosphate
CID 126564236
sodium;hydride;[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate
CID 173292543
[(3R,4S)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate
CID 14844446
[(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate
CID 53481986
[(3S,4R)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate
CID 14844445
(3-hydroxy-4-methyl-2-oxopent-4-enyl) phosphono hydrogen phosphate
CID 91354706
[(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] hydroxy hydrogen phosphate
CID 171125487
(3S,4R)-3,4,5-trihydroxy-1-methoxypentan-2-one
CID 90002690
disodium;(3,4,5,6-tetrahydroxy-2-oxohexyl) phosphate
CID 164512399
[(2S)-2,4-dihydroxy-3-methylbutyl] phosphono hydrogen phosphate
CID 91754583
[(3S)-3,4-dihydroxy-2-oxobutyl] dihydrogen phosphate
CID 5459897

Frequently Asked Questions

What is the IUPAC name of phosphono [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] hydrogen phosphate?
The IUPAC name of phosphono [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] hydrogen phosphate (CID 126564155) is phosphono [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] hydrogen phosphate.
What is the SMILES notation for phosphono [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] hydrogen phosphate?
The canonical SMILES for phosphono [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] hydrogen phosphate is O=C(COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of phosphono [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] hydrogen phosphate?
The InChIKey is BVTAWWVDJDCFKZ-WUJLRWPWSA-N. The full InChI is InChI=1S/C5H12O11P2/c6-1-3(7)5(9)4(8)2-15-18(13,14)16-17(10,11)12/h3,5-7,9H,1-2H2,(H,13,14)(H2,10,11,12)/t3-,5+/m1/s1.
What are the key properties of phosphono [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] hydrogen phosphate?
phosphono [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] hydrogen phosphate has a molecular weight of 310.09 g/mol, XLogP of -2.50, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] hydrogen phosphate is sourced from PubChem (CID 126564155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).