disodium;(1,1,2,3,3-pentadeuterio-1,3-dihydroxypropan-2-yl) phosphate;pentahydrate

C3H17Na2O11P — CID 166603873

IUPACdisodium;(1,1,2,3,3-pentadeuterio-1,3-dihydroxypropan-2-yl) phosphate;pentahydrate
SMILESO.O.O.O.O.[2H]C([2H])(O)C([2H])(OP(=O)([O-])[O-])C([2H])([2H])O.[Na+].[Na+]
InChIInChI=1S/C3H9O6P.2Na.5H2O/c4-1-3(2-5)9-10(6,7)8;;;;;;;/h3-5H,1-2H2,(H2,6,7,8);;;5*1H2/q;2*+1;;;;;/p-2/i1D2,2D2,3D;;;;;;;
InChIKeyPEMUISUYOHQFQH-XAZIGWDESA-L
MW311.14 g/mol
LogP-12.93
Rot. Bonds4

About disodium;(1,1,2,3,3-pentadeuterio-1,3-dihydroxypropan-2-yl) phosphate;pentahydrate

disodium;(1,1,2,3,3-pentadeuterio-1,3-dihydroxypropan-2-yl) phosphate;pentahydrate (PubChem CID 166603873) has the molecular formula C3H17Na2O11P and a molecular weight of 311.14 g/mol. Its IUPAC name is disodium;(1,1,2,3,3-pentadeuterio-1,3-dihydroxypropan-2-yl) phosphate;pentahydrate.

Molecular Properties

Compound Namedisodium;(1,1,2,3,3-pentadeuterio-1,3-dihydroxypropan-2-yl) phosphate;pentahydrate
PubChem CID166603873
Molecular FormulaC3H17Na2O11P
Molecular Weight311.14 g/mol
Exact Mass311.06
IUPAC Namedisodium;(1,1,2,3,3-pentadeuterio-1,3-dihydroxypropan-2-yl) phosphate;pentahydrate
SMILESO.O.O.O.O.[2H]C([2H])(O)C([2H])(OP(=O)([O-])[O-])C([2H])([2H])O.[Na+].[Na+]
InChIInChI=1S/C3H9O6P.2Na.5H2O/c4-1-3(2-5)9-10(6,7)8;;;;;;;/h3-5H,1-2H2,(H2,6,7,8);;;5*1H2/q;2*+1;;;;;/p-2/i1D2,2D2,3D;;;;;;;
InChIKeyPEMUISUYOHQFQH-XAZIGWDESA-L
XLogP-12.93
TPSA270.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 5-12.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 1,3-dihydroxypropan-2-yl phosphate
CID 19940238
bis[[hydroxymethoxy(oxido)phosphoryl]oxy]methyl hydroxymethyl phosphate
CID 159972086
dipotassium;butan-2-yl phosphate
CID 21353345
[(2S,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl] phosphate
CID 23421203
[(2R,3R,4R)-1-hydroxy-5-oxo-2,4-diphosphonatooxypentan-3-yl] phosphate
CID 21145033
disodium;1,3-dihydroxypropan-2-yl dihydrogen phosphate;hydrogen phosphate
CID 172694336
sodium;hydrogen phosphate;dodecahydrate
CID 18980410
sodium;dihydrogen phosphate;pentahydrate
CID 141311131
dicalcium;(1,2-dicarboxy-2-phosphonatooxyethyl) phosphate
CID 174403491
1,3-dihydroxypropan-2-yl hydrogen phosphate
CID 66557594
dipotassium;2,3-dihydroxypropyl phosphate;trihydrate
CID 23617466
trisodium;phosphate;pentahydrate
CID 19993446

Frequently Asked Questions

What is the IUPAC name of disodium;(1,1,2,3,3-pentadeuterio-1,3-dihydroxypropan-2-yl) phosphate;pentahydrate?
The IUPAC name of disodium;(1,1,2,3,3-pentadeuterio-1,3-dihydroxypropan-2-yl) phosphate;pentahydrate (CID 166603873) is disodium;(1,1,2,3,3-pentadeuterio-1,3-dihydroxypropan-2-yl) phosphate;pentahydrate.
What is the SMILES notation for disodium;(1,1,2,3,3-pentadeuterio-1,3-dihydroxypropan-2-yl) phosphate;pentahydrate?
The canonical SMILES for disodium;(1,1,2,3,3-pentadeuterio-1,3-dihydroxypropan-2-yl) phosphate;pentahydrate is O.O.O.O.O.[2H]C([2H])(O)C([2H])(OP(=O)([O-])[O-])C([2H])([2H])O.[Na+].[Na+].
What is the InChIKey of disodium;(1,1,2,3,3-pentadeuterio-1,3-dihydroxypropan-2-yl) phosphate;pentahydrate?
The InChIKey is PEMUISUYOHQFQH-XAZIGWDESA-L. The full InChI is InChI=1S/C3H9O6P.2Na.5H2O/c4-1-3(2-5)9-10(6,7)8;;;;;;;/h3-5H,1-2H2,(H2,6,7,8);;;5*1H2/q;2*+1;;;;;/p-2/i1D2,2D2,3D;;;;;;;.
What are the key properties of disodium;(1,1,2,3,3-pentadeuterio-1,3-dihydroxypropan-2-yl) phosphate;pentahydrate?
disodium;(1,1,2,3,3-pentadeuterio-1,3-dihydroxypropan-2-yl) phosphate;pentahydrate has a molecular weight of 311.14 g/mol, XLogP of -12.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(1,1,2,3,3-pentadeuterio-1,3-dihydroxypropan-2-yl) phosphate;pentahydrate is sourced from PubChem (CID 166603873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).