sodium 1,3-dihydroxypropan-2-yl phosphate

C3H7NaO6P- — CID 19940238

IUPACsodium 1,3-dihydroxypropan-2-yl phosphate
SMILESO=P([O-])([O-])OC(CO)CO.[Na+]
InChIInChI=1S/C3H9O6P.Na/c4-1-3(2-5)9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+1/p-2
InChIKeyBYTBRXJIOINRFR-UHFFFAOYSA-L
MW193.05 g/mol
LogP-5.81
Rot. Bonds4

About sodium 1,3-dihydroxypropan-2-yl phosphate

sodium 1,3-dihydroxypropan-2-yl phosphate (PubChem CID 19940238) has the molecular formula C3H7NaO6P- and a molecular weight of 193.05 g/mol. Its IUPAC name is sodium 1,3-dihydroxypropan-2-yl phosphate.

Molecular Properties

Compound Namesodium 1,3-dihydroxypropan-2-yl phosphate
PubChem CID19940238
Molecular FormulaC3H7NaO6P-
Molecular Weight193.05 g/mol
Exact Mass192.99
IUPAC Namesodium 1,3-dihydroxypropan-2-yl phosphate
SMILESO=P([O-])([O-])OC(CO)CO.[Na+]
InChIInChI=1S/C3H9O6P.Na/c4-1-3(2-5)9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+1/p-2
InChIKeyBYTBRXJIOINRFR-UHFFFAOYSA-L
XLogP-5.81
TPSA112.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.05
LogP ≤ 5-5.81
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

disodium;1,3-dihydroxypropan-2-yl dihydrogen phosphate;hydrogen phosphate
CID 172694336
1,3-dihydroxypropan-2-yl hydrogen phosphate
CID 66557594
1,3-dihydroxypropan-2-yl dihydrogen phosphate;hydrate
CID 87339506
disodium;1,3-dihydroxypropan-2-yl hydrogen phosphate;2,3-dihydroxypropyl hydrogen phosphate;hydrate
CID 134128771
bis[[hydroxymethoxy(oxido)phosphoryl]oxy]methyl hydroxymethyl phosphate
CID 159972086
[(2S,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl] phosphate
CID 23421203
magnesium 2,6-dimethylheptan-4-yl phosphate
CID 172766773
disodium;(1,1,2,3,3-pentadeuterio-1,3-dihydroxypropan-2-yl) phosphate;pentahydrate
CID 166603873
dipotassium;butan-2-yl phosphate
CID 21353345
[(2R,3R,4R)-1-hydroxy-5-oxo-2,4-diphosphonatooxypentan-3-yl] phosphate
CID 21145033
disodium;[(2R)-2,3-dihydroxypropyl] phosphate
CID 73416363
[(2S)-2,3-dihydroxypropyl] phosphate
CID 7048685

Frequently Asked Questions

What is the IUPAC name of sodium 1,3-dihydroxypropan-2-yl phosphate?
The IUPAC name of sodium 1,3-dihydroxypropan-2-yl phosphate (CID 19940238) is sodium 1,3-dihydroxypropan-2-yl phosphate.
What is the SMILES notation for sodium 1,3-dihydroxypropan-2-yl phosphate?
The canonical SMILES for sodium 1,3-dihydroxypropan-2-yl phosphate is O=P([O-])([O-])OC(CO)CO.[Na+].
What is the InChIKey of sodium 1,3-dihydroxypropan-2-yl phosphate?
The InChIKey is BYTBRXJIOINRFR-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H9O6P.Na/c4-1-3(2-5)9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+1/p-2.
What are the key properties of sodium 1,3-dihydroxypropan-2-yl phosphate?
sodium 1,3-dihydroxypropan-2-yl phosphate has a molecular weight of 193.05 g/mol, XLogP of -5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,3-dihydroxypropan-2-yl phosphate is sourced from PubChem (CID 19940238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).