[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate

C6H16O13P2 — CID 138611496

IUPAC[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate
SMILESO.O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C6H14O12P2.H2O/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16;/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16);1H2/t3-,5-,6-;/m1./s1
InChIKeyYDXQBELXDNLWQT-BAOOBMCLSA-N
MW358.13 g/mol
LogP-3.97
Rot. Bonds9

About [(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate

[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate (PubChem CID 138611496) has the molecular formula C6H16O13P2 and a molecular weight of 358.13 g/mol. Its IUPAC name is [(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate.

Molecular Properties

Compound Name[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate
PubChem CID138611496
Molecular FormulaC6H16O13P2
Molecular Weight358.13 g/mol
Exact Mass358.01
IUPAC Name[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate
SMILESO.O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C6H14O12P2.H2O/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16;/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16);1H2/t3-,5-,6-;/m1./s1
InChIKeyYDXQBELXDNLWQT-BAOOBMCLSA-N
XLogP-3.97
TPSA242.78 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.13
LogP ≤ 5-3.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate
CID 135053948
(3-hydroxy-2-oxopropyl) dihydrogen phosphate;(2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl) dihydrogen phosphate
CID 135309142
[(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate
CID 53481986
[(2R,3R,4S)-2,3,4-trihydroxy-5-oxoheptyl] dihydrogen phosphate
CID 102452330
[(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
sodium;hydride;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate
CID 173404445
sodium;hydride;[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate
CID 173292543
tetrasodium;[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonatooxyhexyl] phosphate;hydrate
CID 146014410
2,3,4-trihydroxy-5-phosphonooxypentanoic acid
CID 3283969
[2,3,4-trihydroxy-5-(hydroxyamino)-5-oxopentyl] dihydrogen phosphate
CID 3286786
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxooctyl] dihydrogen phosphate
CID 132606689
[(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] hydroxy hydrogen phosphate
CID 171125487

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate?
The IUPAC name of [(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate (CID 138611496) is [(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate.
What is the SMILES notation for [(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate?
The canonical SMILES for [(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate is O.O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.
What is the InChIKey of [(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate?
The InChIKey is YDXQBELXDNLWQT-BAOOBMCLSA-N. The full InChI is InChI=1S/C6H14O12P2.H2O/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16;/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16);1H2/t3-,5-,6-;/m1./s1.
What are the key properties of [(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate?
[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate has a molecular weight of 358.13 g/mol, XLogP of -3.97, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate is sourced from PubChem (CID 138611496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).