[(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] (2-hydroxy-3-oxopropyl) hydrogen phosphate

C8H16O13P2 — CID 87866153

IUPAC[(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] (2-hydroxy-3-oxopropyl) hydrogen phosphate
SMILESO=CC(O)COP(=O)(O)OCC(=O)[C@@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C8H16O13P2/c9-1-5(10)2-20-23(17,18)21-4-7(12)8(13)6(11)3-19-22(14,15)16/h1,5-6,8,10-11,13H,2-4H2,(H,17,18)(H2,14,15,16)/t5?,6-,8+/m1/s1
InChIKeyUZULFLVGTLVWRC-KGVBDCLMSA-N
MW382.15 g/mol
LogP-2.92
Rot. Bonds12

About [(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] (2-hydroxy-3-oxopropyl) hydrogen phosphate

[(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] (2-hydroxy-3-oxopropyl) hydrogen phosphate (PubChem CID 87866153) has the molecular formula C8H16O13P2 and a molecular weight of 382.15 g/mol. Its IUPAC name is [(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] (2-hydroxy-3-oxopropyl) hydrogen phosphate.

Molecular Properties

Compound Name[(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] (2-hydroxy-3-oxopropyl) hydrogen phosphate
PubChem CID87866153
Molecular FormulaC8H16O13P2
Molecular Weight382.15 g/mol
Exact Mass382.01
IUPAC Name[(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] (2-hydroxy-3-oxopropyl) hydrogen phosphate
SMILESO=CC(O)COP(=O)(O)OCC(=O)[C@@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C8H16O13P2/c9-1-5(10)2-20-23(17,18)21-4-7(12)8(13)6(11)3-19-22(14,15)16/h1,5-6,8,10-11,13H,2-4H2,(H,17,18)(H2,14,15,16)/t5?,6-,8+/m1/s1
InChIKeyUZULFLVGTLVWRC-KGVBDCLMSA-N
XLogP-2.92
TPSA217.35 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.15
LogP ≤ 5-2.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate
CID 53481986
[(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] hydroxy hydrogen phosphate
CID 171125487
[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] [(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-phosphonooxyhexyl] hydrogen phosphate
CID 118659700
azane;(2-hydroxy-3-oxopropyl) dihydrogen phosphate
CID 174943725
(2-hydroxy-3-oxopropyl) dihydrogen phosphate;[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate
CID 162052585
[(2R,3S)-2-hydroxy-5-oxo-1-phosphonooxypentan-3-yl] (2-hydroxy-3-oxopropyl) hydrogen phosphate
CID 88511173
[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate
CID 138611496
[(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate
CID 135053948
[hydroxy-(2-hydroxy-3-oxopropoxy)phosphoryl] phosphono hydrogen phosphate
CID 87287874
[(3S,4R)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate
CID 14844445
[(3R,4S)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate
CID 14844446
[(2S,3R)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphate
CID 46936836

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] (2-hydroxy-3-oxopropyl) hydrogen phosphate?
The IUPAC name of [(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] (2-hydroxy-3-oxopropyl) hydrogen phosphate (CID 87866153) is [(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] (2-hydroxy-3-oxopropyl) hydrogen phosphate.
What is the SMILES notation for [(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] (2-hydroxy-3-oxopropyl) hydrogen phosphate?
The canonical SMILES for [(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] (2-hydroxy-3-oxopropyl) hydrogen phosphate is O=CC(O)COP(=O)(O)OCC(=O)[C@@H](O)[C@H](O)COP(=O)(O)O.
What is the InChIKey of [(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] (2-hydroxy-3-oxopropyl) hydrogen phosphate?
The InChIKey is UZULFLVGTLVWRC-KGVBDCLMSA-N. The full InChI is InChI=1S/C8H16O13P2/c9-1-5(10)2-20-23(17,18)21-4-7(12)8(13)6(11)3-19-22(14,15)16/h1,5-6,8,10-11,13H,2-4H2,(H,17,18)(H2,14,15,16)/t5?,6-,8+/m1/s1.
What are the key properties of [(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] (2-hydroxy-3-oxopropyl) hydrogen phosphate?
[(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] (2-hydroxy-3-oxopropyl) hydrogen phosphate has a molecular weight of 382.15 g/mol, XLogP of -2.92, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] (2-hydroxy-3-oxopropyl) hydrogen phosphate is sourced from PubChem (CID 87866153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).