disodium;1,3-dihydroxypropan-2-yl hydrogen phosphate;2,3-dihydroxypropyl hydrogen phosphate;hydrate

C6H18Na2O13P2 — CID 134128771

IUPACdisodium;1,3-dihydroxypropan-2-yl hydrogen phosphate;2,3-dihydroxypropyl hydrogen phosphate;hydrate
SMILESO.O=P([O-])(O)OC(CO)CO.O=P([O-])(O)OCC(O)CO.[Na+].[Na+]
InChIInChI=1S/2C3H9O6P.2Na.H2O/c4-1-3(5)2-9-10(6,7)8;4-1-3(2-5)9-10(6,7)8;;;/h2*3-5H,1-2H2,(H2,6,7,8);;;1H2/q;;2*+1;/p-2
InChIKeyAJVKBWMPOWUVDG-UHFFFAOYSA-L
MW406.13 g/mol
LogP-11.18
Rot. Bonds8

About disodium;1,3-dihydroxypropan-2-yl hydrogen phosphate;2,3-dihydroxypropyl hydrogen phosphate;hydrate

disodium;1,3-dihydroxypropan-2-yl hydrogen phosphate;2,3-dihydroxypropyl hydrogen phosphate;hydrate (PubChem CID 134128771) has the molecular formula C6H18Na2O13P2 and a molecular weight of 406.13 g/mol. Its IUPAC name is disodium;1,3-dihydroxypropan-2-yl hydrogen phosphate;2,3-dihydroxypropyl hydrogen phosphate;hydrate.

Molecular Properties

Compound Namedisodium;1,3-dihydroxypropan-2-yl hydrogen phosphate;2,3-dihydroxypropyl hydrogen phosphate;hydrate
PubChem CID134128771
Molecular FormulaC6H18Na2O13P2
Molecular Weight406.13 g/mol
Exact Mass406.00
IUPAC Namedisodium;1,3-dihydroxypropan-2-yl hydrogen phosphate;2,3-dihydroxypropyl hydrogen phosphate;hydrate
SMILESO.O=P([O-])(O)OC(CO)CO.O=P([O-])(O)OCC(O)CO.[Na+].[Na+]
InChIInChI=1S/2C3H9O6P.2Na.H2O/c4-1-3(5)2-9-10(6,7)8;4-1-3(2-5)9-10(6,7)8;;;/h2*3-5H,1-2H2,(H2,6,7,8);;;1H2/q;;2*+1;/p-2
InChIKeyAJVKBWMPOWUVDG-UHFFFAOYSA-L
XLogP-11.18
TPSA251.60 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.13
LogP ≤ 5-11.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

potassium 2,3-dihydroxypropyl hydrogen phosphate
CID 23691990
1,3-dihydroxypropan-2-yl hydrogen phosphate
CID 66557594
dipotassium;2,3-dihydroxypropyl phosphate;trihydrate
CID 23617466
disodium;[(2R)-2,3-dihydroxypropyl] phosphate
CID 73416363
[(2S)-2,3-dihydroxypropyl] phosphate
CID 7048685
2,3-dihydroxypropyl dihydrogen phosphate;hydrate
CID 88718153
sodium 1,3-dihydroxypropan-2-yl phosphate
CID 19940238
CID 175855975
CID 175855975
disodium;1,3-dihydroxypropan-2-yl dihydrogen phosphate;hydrogen phosphate
CID 172694336
[3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-dihydroxypropyl] hydrogen phosphate
CID 54575234
2,3-dihydroxypropyl dihydrogen phosphate;zinc
CID 88760413
trimagnesium;2,3-dihydroxypropyl dihydrogen phosphate;hydride
CID 174390583

Frequently Asked Questions

What is the IUPAC name of disodium;1,3-dihydroxypropan-2-yl hydrogen phosphate;2,3-dihydroxypropyl hydrogen phosphate;hydrate?
The IUPAC name of disodium;1,3-dihydroxypropan-2-yl hydrogen phosphate;2,3-dihydroxypropyl hydrogen phosphate;hydrate (CID 134128771) is disodium;1,3-dihydroxypropan-2-yl hydrogen phosphate;2,3-dihydroxypropyl hydrogen phosphate;hydrate.
What is the SMILES notation for disodium;1,3-dihydroxypropan-2-yl hydrogen phosphate;2,3-dihydroxypropyl hydrogen phosphate;hydrate?
The canonical SMILES for disodium;1,3-dihydroxypropan-2-yl hydrogen phosphate;2,3-dihydroxypropyl hydrogen phosphate;hydrate is O.O=P([O-])(O)OC(CO)CO.O=P([O-])(O)OCC(O)CO.[Na+].[Na+].
What is the InChIKey of disodium;1,3-dihydroxypropan-2-yl hydrogen phosphate;2,3-dihydroxypropyl hydrogen phosphate;hydrate?
The InChIKey is AJVKBWMPOWUVDG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C3H9O6P.2Na.H2O/c4-1-3(5)2-9-10(6,7)8;4-1-3(2-5)9-10(6,7)8;;;/h2*3-5H,1-2H2,(H2,6,7,8);;;1H2/q;;2*+1;/p-2.
What are the key properties of disodium;1,3-dihydroxypropan-2-yl hydrogen phosphate;2,3-dihydroxypropyl hydrogen phosphate;hydrate?
disodium;1,3-dihydroxypropan-2-yl hydrogen phosphate;2,3-dihydroxypropyl hydrogen phosphate;hydrate has a molecular weight of 406.13 g/mol, XLogP of -11.18, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1,3-dihydroxypropan-2-yl hydrogen phosphate;2,3-dihydroxypropyl hydrogen phosphate;hydrate is sourced from PubChem (CID 134128771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).