[bis(2-hydroxyethyl)amino] 2,3-dihydroxypropyl hydrogen phosphate

C7H18NO8P — CID 175400653

IUPAC[bis(2-hydroxyethyl)amino] 2,3-dihydroxypropyl hydrogen phosphate
SMILESO=P(O)(OCC(O)CO)ON(CCO)CCO
InChIInChI=1S/C7H18NO8P/c9-3-1-8(2-4-10)16-17(13,14)15-6-7(12)5-11/h7,9-12H,1-6H2,(H,13,14)
InChIKeyZRPFDCXYBGZDME-UHFFFAOYSA-N
MW275.19 g/mol
LogP-2.33
Rot. Bonds10

About [bis(2-hydroxyethyl)amino] 2,3-dihydroxypropyl hydrogen phosphate

[bis(2-hydroxyethyl)amino] 2,3-dihydroxypropyl hydrogen phosphate (PubChem CID 175400653) has the molecular formula C7H18NO8P and a molecular weight of 275.19 g/mol. Its IUPAC name is [bis(2-hydroxyethyl)amino] 2,3-dihydroxypropyl hydrogen phosphate.

Molecular Properties

Compound Name[bis(2-hydroxyethyl)amino] 2,3-dihydroxypropyl hydrogen phosphate
PubChem CID175400653
Molecular FormulaC7H18NO8P
Molecular Weight275.19 g/mol
Exact Mass275.08
IUPAC Name[bis(2-hydroxyethyl)amino] 2,3-dihydroxypropyl hydrogen phosphate
SMILESO=P(O)(OCC(O)CO)ON(CCO)CCO
InChIInChI=1S/C7H18NO8P/c9-3-1-8(2-4-10)16-17(13,14)15-6-7(12)5-11/h7,9-12H,1-6H2,(H,13,14)
InChIKeyZRPFDCXYBGZDME-UHFFFAOYSA-N
XLogP-2.33
TPSA139.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 5-2.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 175855975
CID 175855975
[3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-dihydroxypropyl] hydrogen phosphate
CID 54575234
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
potassium 2,3-dihydroxypropyl hydrogen phosphate
CID 23691990
[(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] acetate
CID 153447851
[(2S)-3-[[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-methylphosphoryl]oxy-2-hydroxypropyl] [(2R)-2-hydroxy-3-phosphonooxypropyl] hydrogen phosphate
CID 89473518
disodium;[(2R)-2,3-dihydroxypropyl] phosphate
CID 73416363
[(2S)-2,3-dihydroxypropyl] phosphate
CID 7048685
2,3-dihydroxypropyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate
CID 118407888
2,3-dihydroxypropyl (1-hydroxy-3-nitrosopropan-2-yl) hydrogen phosphate
CID 163859987

Frequently Asked Questions

What is the IUPAC name of [bis(2-hydroxyethyl)amino] 2,3-dihydroxypropyl hydrogen phosphate?
The IUPAC name of [bis(2-hydroxyethyl)amino] 2,3-dihydroxypropyl hydrogen phosphate (CID 175400653) is [bis(2-hydroxyethyl)amino] 2,3-dihydroxypropyl hydrogen phosphate.
What is the SMILES notation for [bis(2-hydroxyethyl)amino] 2,3-dihydroxypropyl hydrogen phosphate?
The canonical SMILES for [bis(2-hydroxyethyl)amino] 2,3-dihydroxypropyl hydrogen phosphate is O=P(O)(OCC(O)CO)ON(CCO)CCO.
What is the InChIKey of [bis(2-hydroxyethyl)amino] 2,3-dihydroxypropyl hydrogen phosphate?
The InChIKey is ZRPFDCXYBGZDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18NO8P/c9-3-1-8(2-4-10)16-17(13,14)15-6-7(12)5-11/h7,9-12H,1-6H2,(H,13,14).
What are the key properties of [bis(2-hydroxyethyl)amino] 2,3-dihydroxypropyl hydrogen phosphate?
[bis(2-hydroxyethyl)amino] 2,3-dihydroxypropyl hydrogen phosphate has a molecular weight of 275.19 g/mol, XLogP of -2.33, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(2-hydroxyethyl)amino] 2,3-dihydroxypropyl hydrogen phosphate is sourced from PubChem (CID 175400653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).