disodium;[(2R,3S)-4-amino-2,3-dihydroxy-4-oxobutyl] phosphate

C4H8NNa2O7P — CID 59142123

IUPACdisodium;[(2R,3S)-4-amino-2,3-dihydroxy-4-oxobutyl] phosphate
SMILESNC(=O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C4H10NO7P.2Na/c5-4(8)3(7)2(6)1-12-13(9,10)11;;/h2-3,6-7H,1H2,(H2,5,8)(H2,9,10,11);;/q;2*+1/p-2/t2-,3+;;/m1../s1
InChIKeyALLTTZZLAGGTLI-OTUWWBTESA-L
MW259.06 g/mol
LogP-9.95
Rot. Bonds5

About disodium;[(2R,3S)-4-amino-2,3-dihydroxy-4-oxobutyl] phosphate

disodium;[(2R,3S)-4-amino-2,3-dihydroxy-4-oxobutyl] phosphate (PubChem CID 59142123) has the molecular formula C4H8NNa2O7P and a molecular weight of 259.06 g/mol. Its IUPAC name is disodium;[(2R,3S)-4-amino-2,3-dihydroxy-4-oxobutyl] phosphate.

Molecular Properties

Compound Namedisodium;[(2R,3S)-4-amino-2,3-dihydroxy-4-oxobutyl] phosphate
PubChem CID59142123
Molecular FormulaC4H8NNa2O7P
Molecular Weight259.06 g/mol
Exact Mass258.98
IUPAC Namedisodium;[(2R,3S)-4-amino-2,3-dihydroxy-4-oxobutyl] phosphate
SMILESNC(=O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C4H10NO7P.2Na/c5-4(8)3(7)2(6)1-12-13(9,10)11;;/h2-3,6-7H,1H2,(H2,5,8)(H2,9,10,11);;/q;2*+1/p-2/t2-,3+;;/m1../s1
InChIKeyALLTTZZLAGGTLI-OTUWWBTESA-L
XLogP-9.95
TPSA155.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.06
LogP ≤ 5-9.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trihydroxy-6-phosphonatooxyhexanoate
CID 21130360
trisodium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate
CID 53393638
(3R,4S,5R)-3,4,5-trihydroxy-6-phosphonatooxyhexanoate
CID 59071501
[(2R,3S)-2,3-dihydroxy-5-methylsulfanyl-4-oxopentyl] phosphate
CID 90657999
tripotassium;(3R,4S,5R)-3,4,5-trihydroxy-6-phosphonatooxyhexanoate
CID 173236721
[(2R,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 23615358
tetrasodium;[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonatooxyhexyl] phosphate;hydrate
CID 146014410
dipotassium;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 91872652
azane;platinum(2+);[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 173440071
(4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-phosphonatooxyheptanoate
CID 5460215
barium(2+);[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] phosphate
CID 117072657
disodium;[(2R)-2,3-dihydroxypropyl] phosphate
CID 73416363

Frequently Asked Questions

What is the IUPAC name of disodium;[(2R,3S)-4-amino-2,3-dihydroxy-4-oxobutyl] phosphate?
The IUPAC name of disodium;[(2R,3S)-4-amino-2,3-dihydroxy-4-oxobutyl] phosphate (CID 59142123) is disodium;[(2R,3S)-4-amino-2,3-dihydroxy-4-oxobutyl] phosphate.
What is the SMILES notation for disodium;[(2R,3S)-4-amino-2,3-dihydroxy-4-oxobutyl] phosphate?
The canonical SMILES for disodium;[(2R,3S)-4-amino-2,3-dihydroxy-4-oxobutyl] phosphate is NC(=O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;[(2R,3S)-4-amino-2,3-dihydroxy-4-oxobutyl] phosphate?
The InChIKey is ALLTTZZLAGGTLI-OTUWWBTESA-L. The full InChI is InChI=1S/C4H10NO7P.2Na/c5-4(8)3(7)2(6)1-12-13(9,10)11;;/h2-3,6-7H,1H2,(H2,5,8)(H2,9,10,11);;/q;2*+1/p-2/t2-,3+;;/m1../s1.
What are the key properties of disodium;[(2R,3S)-4-amino-2,3-dihydroxy-4-oxobutyl] phosphate?
disodium;[(2R,3S)-4-amino-2,3-dihydroxy-4-oxobutyl] phosphate has a molecular weight of 259.06 g/mol, XLogP of -9.95, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2R,3S)-4-amino-2,3-dihydroxy-4-oxobutyl] phosphate is sourced from PubChem (CID 59142123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).