(2S)-2-amino-3-phosphonooxypropanoic acid;propane-1,2,3-triol

C6H16NO9P — CID 160724089

IUPAC(2S)-2-amino-3-phosphonooxypropanoic acid;propane-1,2,3-triol
SMILESN[C@@H](COP(=O)(O)O)C(=O)O.OCC(O)CO
InChIInChI=1S/C3H8NO6P.C3H8O3/c4-2(3(5)6)1-10-11(7,8)9;4-1-3(6)2-5/h2H,1,4H2,(H,5,6)(H2,7,8,9);3-6H,1-2H2/t2-;/m0./s1
InChIKeyRTMAHPXBEYGGDB-DKWTVANSSA-N
MW277.17 g/mol
LogP-3.16
Rot. Bonds6

About (2S)-2-amino-3-phosphonooxypropanoic acid;propane-1,2,3-triol

(2S)-2-amino-3-phosphonooxypropanoic acid;propane-1,2,3-triol (PubChem CID 160724089) has the molecular formula C6H16NO9P and a molecular weight of 277.17 g/mol. Its IUPAC name is (2S)-2-amino-3-phosphonooxypropanoic acid;propane-1,2,3-triol.

Molecular Properties

Compound Name(2S)-2-amino-3-phosphonooxypropanoic acid;propane-1,2,3-triol
PubChem CID160724089
Molecular FormulaC6H16NO9P
Molecular Weight277.17 g/mol
Exact Mass277.06
IUPAC Name(2S)-2-amino-3-phosphonooxypropanoic acid;propane-1,2,3-triol
SMILESN[C@@H](COP(=O)(O)O)C(=O)O.OCC(O)CO
InChIInChI=1S/C3H8NO6P.C3H8O3/c4-2(3(5)6)1-10-11(7,8)9;4-1-3(6)2-5/h2H,1,4H2,(H,5,6)(H2,7,8,9);3-6H,1-2H2/t2-;/m0./s1
InChIKeyRTMAHPXBEYGGDB-DKWTVANSSA-N
XLogP-3.16
TPSA190.77 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.17
LogP ≤ 5-3.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 157413009
CID 157413009
2,3-dihydroxypropyl dihydrogen phosphate;hydrate
CID 88718153
2,3-dihydroxypropyl dihydrogen phosphate;zinc
CID 88760413
trimagnesium;2,3-dihydroxypropyl dihydrogen phosphate;hydride
CID 174390583
(4S)-2-amino-4,5-dihydroxypentanoic acid
CID 58205958
2-amino-3-hydroxy-4-phosphonooxybutanoic acid
CID 1007
2-aminoethyl dihydrogen phosphate;(2S)-2-amino-3-hydroxypropanoic acid
CID 170987656
2,3-dihydroxypropyl dihydrogen phosphate;2-methylprop-2-enoic acid
CID 159257312
[(2R,3R)-3-amino-2,4-dihydroxybutyl] dihydrogen phosphate
CID 89155758
2-amino-3-hydroxypropanoic acid;aminophosphonic acid
CID 118456390
2-amino-3-[methoxy(methyl)phosphoryl]oxypropanoic acid
CID 126576977
[(2S)-2-amino-3-(methylamino)-3-oxopropyl] dihydrogen phosphate
CID 14102760

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-phosphonooxypropanoic acid;propane-1,2,3-triol?
The IUPAC name of (2S)-2-amino-3-phosphonooxypropanoic acid;propane-1,2,3-triol (CID 160724089) is (2S)-2-amino-3-phosphonooxypropanoic acid;propane-1,2,3-triol.
What is the SMILES notation for (2S)-2-amino-3-phosphonooxypropanoic acid;propane-1,2,3-triol?
The canonical SMILES for (2S)-2-amino-3-phosphonooxypropanoic acid;propane-1,2,3-triol is N[C@@H](COP(=O)(O)O)C(=O)O.OCC(O)CO.
What is the InChIKey of (2S)-2-amino-3-phosphonooxypropanoic acid;propane-1,2,3-triol?
The InChIKey is RTMAHPXBEYGGDB-DKWTVANSSA-N. The full InChI is InChI=1S/C3H8NO6P.C3H8O3/c4-2(3(5)6)1-10-11(7,8)9;4-1-3(6)2-5/h2H,1,4H2,(H,5,6)(H2,7,8,9);3-6H,1-2H2/t2-;/m0./s1.
What are the key properties of (2S)-2-amino-3-phosphonooxypropanoic acid;propane-1,2,3-triol?
(2S)-2-amino-3-phosphonooxypropanoic acid;propane-1,2,3-triol has a molecular weight of 277.17 g/mol, XLogP of -3.16, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-phosphonooxypropanoic acid;propane-1,2,3-triol is sourced from PubChem (CID 160724089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).