sodium;hydride;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate

C6H14NaO9P — CID 173404445

IUPACsodium;hydride;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate
SMILESO=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.[H-].[Na+]
InChIInChI=1S/C6H13O9P.Na.H/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;;/h4-7,9-11H,1-2H2,(H2,12,13,14);;/q;+1;-1/t4-,5-,6-;;/m1../s1
InChIKeyXFXYRUPTSHRQPS-CCXTYWFUSA-N
MW284.13 g/mol
LogP-6.14
Rot. Bonds7

About sodium;hydride;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate

sodium;hydride;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate (PubChem CID 173404445) has the molecular formula C6H14NaO9P and a molecular weight of 284.13 g/mol. Its IUPAC name is sodium;hydride;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate.

Molecular Properties

Compound Namesodium;hydride;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate
PubChem CID173404445
Molecular FormulaC6H14NaO9P
Molecular Weight284.13 g/mol
Exact Mass284.03
IUPAC Namesodium;hydride;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate
SMILESO=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.[H-].[Na+]
InChIInChI=1S/C6H13O9P.Na.H/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;;/h4-7,9-11H,1-2H2,(H2,12,13,14);;/q;+1;-1/t4-,5-,6-;;/m1../s1
InChIKeyXFXYRUPTSHRQPS-CCXTYWFUSA-N
XLogP-6.14
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.13
LogP ≤ 5-6.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze sodium;hydride;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate with MolForge

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Related Compounds

azane;platinum(2+);[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 173440071
[(2R,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 23615358
dipotassium;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 91872652
(3-hydroxy-2-oxopropyl) dihydrogen phosphate;(2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl) dihydrogen phosphate
CID 135309142
[(2R,3R,4S)-2,3,4-trihydroxy-5-oxoheptyl] dihydrogen phosphate
CID 102452330
[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate
CID 138611496
2,3,4-trihydroxy-5-phosphonooxypentanoic acid
CID 3283969
[(2R,3R,4S)-3,4,6-trihydroxy-5-oxo-1-phosphonooxyhexan-2-yl] dihydrogen phosphate
CID 87755792
[(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
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxooctyl] dihydrogen phosphate
CID 132606689
sodium;hydride;[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate
CID 173292543
[(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate
CID 135053948

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate?
The IUPAC name of sodium;hydride;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate (CID 173404445) is sodium;hydride;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate.
What is the SMILES notation for sodium;hydride;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate?
The canonical SMILES for sodium;hydride;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate is O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate?
The InChIKey is XFXYRUPTSHRQPS-CCXTYWFUSA-N. The full InChI is InChI=1S/C6H13O9P.Na.H/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;;/h4-7,9-11H,1-2H2,(H2,12,13,14);;/q;+1;-1/t4-,5-,6-;;/m1../s1.
What are the key properties of sodium;hydride;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate?
sodium;hydride;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate has a molecular weight of 284.13 g/mol, XLogP of -6.14, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate is sourced from PubChem (CID 173404445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).