[2-(1-hydroxyethoxy)-3-[hydroxy-[(E)-2-(methylamino)ethenoxy]phosphoryl]oxypropyl] acetate

C10H20NO8P — CID 89188015

IUPAC[2-(1-hydroxyethoxy)-3-[hydroxy-[(E)-2-(methylamino)ethenoxy]phosphoryl]oxypropyl] acetate
SMILESCN/C=C/OP(=O)(O)OCC(COC(C)=O)OC(C)O
InChIInChI=1S/C10H20NO8P/c1-8(12)16-6-10(19-9(2)13)7-18-20(14,15)17-5-4-11-3/h4-5,9-11,13H,6-7H2,1-3H3,(H,14,15)/b5-4+
InChIKeyPCSVLWWSVOLDKW-SNAWJCMRSA-N
MW313.24 g/mol
LogP0.10
Rot. Bonds10

About [2-(1-hydroxyethoxy)-3-[hydroxy-[(E)-2-(methylamino)ethenoxy]phosphoryl]oxypropyl] acetate

[2-(1-hydroxyethoxy)-3-[hydroxy-[(E)-2-(methylamino)ethenoxy]phosphoryl]oxypropyl] acetate (PubChem CID 89188015) has the molecular formula C10H20NO8P and a molecular weight of 313.24 g/mol. Its IUPAC name is [2-(1-hydroxyethoxy)-3-[hydroxy-[(E)-2-(methylamino)ethenoxy]phosphoryl]oxypropyl] acetate.

Molecular Properties

Compound Name[2-(1-hydroxyethoxy)-3-[hydroxy-[(E)-2-(methylamino)ethenoxy]phosphoryl]oxypropyl] acetate
PubChem CID89188015
Molecular FormulaC10H20NO8P
Molecular Weight313.24 g/mol
Exact Mass313.09
IUPAC Name[2-(1-hydroxyethoxy)-3-[hydroxy-[(E)-2-(methylamino)ethenoxy]phosphoryl]oxypropyl] acetate
SMILESCN/C=C/OP(=O)(O)OCC(COC(C)=O)OC(C)O
InChIInChI=1S/C10H20NO8P/c1-8(12)16-6-10(19-9(2)13)7-18-20(14,15)17-5-4-11-3/h4-5,9-11,13H,6-7H2,1-3H3,(H,14,15)/b5-4+
InChIKeyPCSVLWWSVOLDKW-SNAWJCMRSA-N
XLogP0.10
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-acetyloxy-3-[2-hydrazinylethoxy(hydroxy)phosphoryl]oxypropyl] acetate
CID 135291453
[2-[(3R)-3-aminobutanoyl]oxy-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropyl] (3R)-3-aminobutanoate
CID 174184622
[3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(propan-2-ylamino)propanoyloxy]propyl] 3-(propan-2-ylamino)propanoate
CID 174184613
[(2R)-2-acetyloxy-3-[[(2R)-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] propanoate;propane
CID 163183432
[(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] acetate
CID 153447851
[(2R)-2,3-diacetyloxypropyl] hydrogen phosphate
CID 59891983
[3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate
CID 174184623
[(2S)-3-[hydroxy(4-oxopentoxy)phosphoryl]oxy-2-(4-oxopentoxy)propyl] acetate
CID 58331137
4-[2-(3-carboxypropanoyloxy)-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropoxy]-4-oxobutanoic acid
CID 174184640
[3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate
CID 174184892
[1-acetyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] propanoate
CID 138117103
1-[2-acetyloxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl acetate
CID 21023155

Frequently Asked Questions

What is the IUPAC name of [2-(1-hydroxyethoxy)-3-[hydroxy-[(E)-2-(methylamino)ethenoxy]phosphoryl]oxypropyl] acetate?
The IUPAC name of [2-(1-hydroxyethoxy)-3-[hydroxy-[(E)-2-(methylamino)ethenoxy]phosphoryl]oxypropyl] acetate (CID 89188015) is [2-(1-hydroxyethoxy)-3-[hydroxy-[(E)-2-(methylamino)ethenoxy]phosphoryl]oxypropyl] acetate.
What is the SMILES notation for [2-(1-hydroxyethoxy)-3-[hydroxy-[(E)-2-(methylamino)ethenoxy]phosphoryl]oxypropyl] acetate?
The canonical SMILES for [2-(1-hydroxyethoxy)-3-[hydroxy-[(E)-2-(methylamino)ethenoxy]phosphoryl]oxypropyl] acetate is CN/C=C/OP(=O)(O)OCC(COC(C)=O)OC(C)O.
What is the InChIKey of [2-(1-hydroxyethoxy)-3-[hydroxy-[(E)-2-(methylamino)ethenoxy]phosphoryl]oxypropyl] acetate?
The InChIKey is PCSVLWWSVOLDKW-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H20NO8P/c1-8(12)16-6-10(19-9(2)13)7-18-20(14,15)17-5-4-11-3/h4-5,9-11,13H,6-7H2,1-3H3,(H,14,15)/b5-4+.
What are the key properties of [2-(1-hydroxyethoxy)-3-[hydroxy-[(E)-2-(methylamino)ethenoxy]phosphoryl]oxypropyl] acetate?
[2-(1-hydroxyethoxy)-3-[hydroxy-[(E)-2-(methylamino)ethenoxy]phosphoryl]oxypropyl] acetate has a molecular weight of 313.24 g/mol, XLogP of 0.10, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-hydroxyethoxy)-3-[hydroxy-[(E)-2-(methylamino)ethenoxy]phosphoryl]oxypropyl] acetate is sourced from PubChem (CID 89188015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).