1-O-[3-[2-(dimethylamino)ethoxy-methoxyphosphoryl]oxy-2-hydroxypropyl] 4-O-fluoro butanedioate

C12H23FNO9P — CID 142856642

IUPAC1-O-[3-[2-(dimethylamino)ethoxy-methoxyphosphoryl]oxy-2-hydroxypropyl] 4-O-fluoro butanedioate
SMILESCOP(=O)(OCCN(C)C)OCC(O)COC(=O)CCC(=O)OF
InChIInChI=1S/C12H23FNO9P/c1-14(2)6-7-21-24(18,19-3)22-9-10(15)8-20-11(16)4-5-12(17)23-13/h10,15H,4-9H2,1-3H3
InChIKeyNJNYFNSVPFKCJK-UHFFFAOYSA-N
MW375.29 g/mol
LogP0.45
Rot. Bonds13

About 1-O-[3-[2-(dimethylamino)ethoxy-methoxyphosphoryl]oxy-2-hydroxypropyl] 4-O-fluoro butanedioate

1-O-[3-[2-(dimethylamino)ethoxy-methoxyphosphoryl]oxy-2-hydroxypropyl] 4-O-fluoro butanedioate (PubChem CID 142856642) has the molecular formula C12H23FNO9P and a molecular weight of 375.29 g/mol. Its IUPAC name is 1-O-[3-[2-(dimethylamino)ethoxy-methoxyphosphoryl]oxy-2-hydroxypropyl] 4-O-fluoro butanedioate.

Molecular Properties

Compound Name1-O-[3-[2-(dimethylamino)ethoxy-methoxyphosphoryl]oxy-2-hydroxypropyl] 4-O-fluoro butanedioate
PubChem CID142856642
Molecular FormulaC12H23FNO9P
Molecular Weight375.29 g/mol
Exact Mass375.11
IUPAC Name1-O-[3-[2-(dimethylamino)ethoxy-methoxyphosphoryl]oxy-2-hydroxypropyl] 4-O-fluoro butanedioate
SMILESCOP(=O)(OCCN(C)C)OCC(O)COC(=O)CCC(=O)OF
InChIInChI=1S/C12H23FNO9P/c1-14(2)6-7-21-24(18,19-3)22-9-10(15)8-20-11(16)4-5-12(17)23-13/h10,15H,4-9H2,1-3H3
InChIKeyNJNYFNSVPFKCJK-UHFFFAOYSA-N
XLogP0.45
TPSA120.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-[2-(dimethylamino)ethoxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 89261482
[(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate
CID 102437540
[(2R)-3-dimethoxyphosphoryloxy-2-hydroxypropyl] hexadecanoate
CID 66572937
2-(dimethylamino)ethyl 2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl methyl phosphate
CID 121405453
[3-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 12-methoxydodecanoate
CID 59083656
2-(dimethylamino)ethyl [(E)-3-hydroxyprop-2-enyl] methyl phosphate
CID 143546069
[(2S)-2,3-dihydroxypropyl] 4-(dimethylamino)butanoate
CID 164815624
bis(3-chloro-2-hydroxypropyl) methyl phosphate
CID 167583670
[(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 2,12-dimethyltridecanoate
CID 10863604
[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] phosphate
CID 71296162
(3-acetyloxy-2-hydroxypropyl) 4-[2-hydroxyethyl(methyl)amino]-4-oxobutanoate
CID 158646563
[2-amino-3-[2-(dimethylamino)ethoxy-methoxy-methylidene-λ5-phosphanyl]oxypropyl] hexadecanoate
CID 126678713

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-[2-(dimethylamino)ethoxy-methoxyphosphoryl]oxy-2-hydroxypropyl] 4-O-fluoro butanedioate?
The IUPAC name of 1-O-[3-[2-(dimethylamino)ethoxy-methoxyphosphoryl]oxy-2-hydroxypropyl] 4-O-fluoro butanedioate (CID 142856642) is 1-O-[3-[2-(dimethylamino)ethoxy-methoxyphosphoryl]oxy-2-hydroxypropyl] 4-O-fluoro butanedioate.
What is the SMILES notation for 1-O-[3-[2-(dimethylamino)ethoxy-methoxyphosphoryl]oxy-2-hydroxypropyl] 4-O-fluoro butanedioate?
The canonical SMILES for 1-O-[3-[2-(dimethylamino)ethoxy-methoxyphosphoryl]oxy-2-hydroxypropyl] 4-O-fluoro butanedioate is COP(=O)(OCCN(C)C)OCC(O)COC(=O)CCC(=O)OF.
What is the InChIKey of 1-O-[3-[2-(dimethylamino)ethoxy-methoxyphosphoryl]oxy-2-hydroxypropyl] 4-O-fluoro butanedioate?
The InChIKey is NJNYFNSVPFKCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FNO9P/c1-14(2)6-7-21-24(18,19-3)22-9-10(15)8-20-11(16)4-5-12(17)23-13/h10,15H,4-9H2,1-3H3.
What are the key properties of 1-O-[3-[2-(dimethylamino)ethoxy-methoxyphosphoryl]oxy-2-hydroxypropyl] 4-O-fluoro butanedioate?
1-O-[3-[2-(dimethylamino)ethoxy-methoxyphosphoryl]oxy-2-hydroxypropyl] 4-O-fluoro butanedioate has a molecular weight of 375.29 g/mol, XLogP of 0.45, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-[2-(dimethylamino)ethoxy-methoxyphosphoryl]oxy-2-hydroxypropyl] 4-O-fluoro butanedioate is sourced from PubChem (CID 142856642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).