[(2S)-2,3-dihydroxy-4-oxotridecyl] 2-(trimethylazaniumyl)ethyl phosphate

C18H38NO7P — CID 88503852

IUPAC[(2S)-2,3-dihydroxy-4-oxotridecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCC(=O)C(O)[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C18H38NO7P/c1-5-6-7-8-9-10-11-12-16(20)18(22)17(21)15-26-27(23,24)25-14-13-19(2,3)4/h17-18,21-22H,5-15H2,1-4H3/t17-,18?/m0/s1
InChIKeyTWNRKOSINASNNR-ZENAZSQFSA-N
MW411.48 g/mol
LogP1.63
Rot. Bonds17

About [(2S)-2,3-dihydroxy-4-oxotridecyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S)-2,3-dihydroxy-4-oxotridecyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 88503852) has the molecular formula C18H38NO7P and a molecular weight of 411.48 g/mol. Its IUPAC name is [(2S)-2,3-dihydroxy-4-oxotridecyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S)-2,3-dihydroxy-4-oxotridecyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID88503852
Molecular FormulaC18H38NO7P
Molecular Weight411.48 g/mol
Exact Mass411.24
IUPAC Name[(2S)-2,3-dihydroxy-4-oxotridecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCC(=O)C(O)[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C18H38NO7P/c1-5-6-7-8-9-10-11-12-16(20)18(22)17(21)15-26-27(23,24)25-14-13-19(2,3)4/h17-18,21-22H,5-15H2,1-4H3/t17-,18?/m0/s1
InChIKeyTWNRKOSINASNNR-ZENAZSQFSA-N
XLogP1.63
TPSA116.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-docosanoyloxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779479
(2-hydroxy-3-tetracosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779482
[(2R)-2-hydroxy-3-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134742781
(2-hydroxy-3-icosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779474
[(2S,3R)-3-hydroxy-2-(icosanoylamino)heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134720296
[(2S,3R)-2-(decanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134722860
[2-(hexacosanoylamino)-3-hydroxyhexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 133039565
[(2R,3S)-3-hydroxy-2-(tridecanoylamino)docosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134726350
[3-hydroxy-2-(pentatriacontanoylamino)octacosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138192743
[(2S,3R)-3-hydroxy-2-(tetradecanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134726026
[3-hydroxy-2-(tritriacontanoylamino)triacontyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138176677
[2-(heptacosanoylamino)-3-hydroxytriacontyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138302789

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dihydroxy-4-oxotridecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S)-2,3-dihydroxy-4-oxotridecyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 88503852) is [(2S)-2,3-dihydroxy-4-oxotridecyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S)-2,3-dihydroxy-4-oxotridecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S)-2,3-dihydroxy-4-oxotridecyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCC(=O)C(O)[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [(2S)-2,3-dihydroxy-4-oxotridecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is TWNRKOSINASNNR-ZENAZSQFSA-N. The full InChI is InChI=1S/C18H38NO7P/c1-5-6-7-8-9-10-11-12-16(20)18(22)17(21)15-26-27(23,24)25-14-13-19(2,3)4/h17-18,21-22H,5-15H2,1-4H3/t17-,18?/m0/s1.
What are the key properties of [(2S)-2,3-dihydroxy-4-oxotridecyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S)-2,3-dihydroxy-4-oxotridecyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 411.48 g/mol, XLogP of 1.63, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dihydroxy-4-oxotridecyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 88503852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).