[(2S)-2-amino-3-hydroxy-1-(1-phosphonooxypropan-2-yloxy)propyl] dihydrogen phosphate

C6H17NO10P2 — CID 87393486

IUPAC[(2S)-2-amino-3-hydroxy-1-(1-phosphonooxypropan-2-yloxy)propyl] dihydrogen phosphate
SMILESCC(COP(=O)(O)O)OC(OP(=O)(O)O)[C@@H](N)CO
InChIInChI=1S/C6H17NO10P2/c1-4(3-15-18(9,10)11)16-6(5(7)2-8)17-19(12,13)14/h4-6,8H,2-3,7H2,1H3,(H2,9,10,11)(H2,12,13,14)/t4?,5-,6?/m0/s1
InChIKeyLCLBFNMTEWOOLO-XRVVJQKQSA-N
MW325.15 g/mol
LogP-1.74
Rot. Bonds9

About [(2S)-2-amino-3-hydroxy-1-(1-phosphonooxypropan-2-yloxy)propyl] dihydrogen phosphate

[(2S)-2-amino-3-hydroxy-1-(1-phosphonooxypropan-2-yloxy)propyl] dihydrogen phosphate (PubChem CID 87393486) has the molecular formula C6H17NO10P2 and a molecular weight of 325.15 g/mol. Its IUPAC name is [(2S)-2-amino-3-hydroxy-1-(1-phosphonooxypropan-2-yloxy)propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-amino-3-hydroxy-1-(1-phosphonooxypropan-2-yloxy)propyl] dihydrogen phosphate
PubChem CID87393486
Molecular FormulaC6H17NO10P2
Molecular Weight325.15 g/mol
Exact Mass325.03
IUPAC Name[(2S)-2-amino-3-hydroxy-1-(1-phosphonooxypropan-2-yloxy)propyl] dihydrogen phosphate
SMILESCC(COP(=O)(O)O)OC(OP(=O)(O)O)[C@@H](N)CO
InChIInChI=1S/C6H17NO10P2/c1-4(3-15-18(9,10)11)16-6(5(7)2-8)17-19(12,13)14/h4-6,8H,2-3,7H2,1H3,(H2,9,10,11)(H2,12,13,14)/t4?,5-,6?/m0/s1
InChIKeyLCLBFNMTEWOOLO-XRVVJQKQSA-N
XLogP-1.74
TPSA189.00 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.15
LogP ≤ 5-1.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethane-1,2-diol;1-phosphonooxypropan-2-yl dihydrogen phosphate;dihydrate
CID 173279617
[(2R,3R)-3-amino-2,4-dihydroxybutyl] dihydrogen phosphate
CID 89155758
[(2R)-2-aminopropyl] dihydrogen phosphate
CID 91096185
[(2S)-2-aminopropyl] dihydrogen phosphate
CID 87075669
(1-amino-2-hydroxyethyl) dihydrogen phosphate
CID 139774346
2,3-dihydroxypropyl dihydrogen phosphate;zinc
CID 88760413
2,3-dihydroxypropyl dihydrogen phosphate;hydrate
CID 88718153
(2-amino-3-fluoropropyl) dihydrogen phosphate
CID 19927082
[hydroxy-[2-hydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]phosphoryl] phosphono hydrogen phosphate
CID 173223866
(2S)-2-amino-3-phosphonooxypropanoic acid;propane-1,2,3-triol
CID 160724089
5-aminohexyl dihydrogen phosphate
CID 18767611
[(2R,3R,4S,5R)-2-amino-3,4,5-trihydroxy-6-phosphonooxyhexyl] dihydrogen phosphate
CID 156618029

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-hydroxy-1-(1-phosphonooxypropan-2-yloxy)propyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-amino-3-hydroxy-1-(1-phosphonooxypropan-2-yloxy)propyl] dihydrogen phosphate (CID 87393486) is [(2S)-2-amino-3-hydroxy-1-(1-phosphonooxypropan-2-yloxy)propyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-amino-3-hydroxy-1-(1-phosphonooxypropan-2-yloxy)propyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-amino-3-hydroxy-1-(1-phosphonooxypropan-2-yloxy)propyl] dihydrogen phosphate is CC(COP(=O)(O)O)OC(OP(=O)(O)O)[C@@H](N)CO.
What is the InChIKey of [(2S)-2-amino-3-hydroxy-1-(1-phosphonooxypropan-2-yloxy)propyl] dihydrogen phosphate?
The InChIKey is LCLBFNMTEWOOLO-XRVVJQKQSA-N. The full InChI is InChI=1S/C6H17NO10P2/c1-4(3-15-18(9,10)11)16-6(5(7)2-8)17-19(12,13)14/h4-6,8H,2-3,7H2,1H3,(H2,9,10,11)(H2,12,13,14)/t4?,5-,6?/m0/s1.
What are the key properties of [(2S)-2-amino-3-hydroxy-1-(1-phosphonooxypropan-2-yloxy)propyl] dihydrogen phosphate?
[(2S)-2-amino-3-hydroxy-1-(1-phosphonooxypropan-2-yloxy)propyl] dihydrogen phosphate has a molecular weight of 325.15 g/mol, XLogP of -1.74, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-hydroxy-1-(1-phosphonooxypropan-2-yloxy)propyl] dihydrogen phosphate is sourced from PubChem (CID 87393486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).