[3-carboxy-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl]-trimethylazanium

C10H23NO8P+ — CID 87778117

IUPAC[3-carboxy-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OP(=O)(O)OCC(O)CO
InChIInChI=1S/C10H22NO8P/c1-11(2,3)5-9(4-10(14)15)19-20(16,17)18-7-8(13)6-12/h8-9,12-13H,4-7H2,1-3H3,(H-,14,15,16,17)/p+1
InChIKeyUKMKKYLKZLCZRB-UHFFFAOYSA-O
MW316.27 g/mol
LogP-0.98
Rot. Bonds10

About [3-carboxy-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl]-trimethylazanium

[3-carboxy-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl]-trimethylazanium (PubChem CID 87778117) has the molecular formula C10H23NO8P+ and a molecular weight of 316.27 g/mol. Its IUPAC name is [3-carboxy-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl]-trimethylazanium
PubChem CID87778117
Molecular FormulaC10H23NO8P+
Molecular Weight316.27 g/mol
Exact Mass316.12
IUPAC Name[3-carboxy-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OP(=O)(O)OCC(O)CO
InChIInChI=1S/C10H22NO8P/c1-11(2,3)5-9(4-10(14)15)19-20(16,17)18-7-8(13)6-12/h8-9,12-13H,4-7H2,1-3H3,(H-,14,15,16,17)/p+1
InChIKeyUKMKKYLKZLCZRB-UHFFFAOYSA-O
XLogP-0.98
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', '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 (1-hydroxy-3-nitrosopropan-2-yl) hydrogen phosphate
CID 163859987
[(2R)-2,3-dihydroxypropyl] 1-(trimethylazaniumyl)propan-2-yl phosphate
CID 172836659
[3-carboxy-2-[8-(4-chlorophenyl)sulfanyloctoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium
CID 19940044
[3-carboxy-2-[hydroxy-[4-(4-phenoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 22407991
[2-[8-(2-aminophenoxy)octoxy-hydroxyphosphoryl]oxy-3-carboxypropyl]-trimethylazanium
CID 22407918
(3-carboxy-2-methoxypropyl)-trimethylazanium
CID 10219645
[(2R)-3-carboxy-2-[hydroxy-[8-[4-(trifluoromethoxy)phenoxy]octoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 15228431
[(2R)-2,3-dihydroxypropyl] 1-(trimethylazaniumyl)octan-2-yl phosphate
CID 172699955
[(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] acetate
CID 153447851
2,3-dihydroxypropyl dihydrogen phosphate;2-hydroxyethyl(trimethyl)azanium
CID 87187110

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl]-trimethylazanium (CID 87778117) is [3-carboxy-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl]-trimethylazanium is C[N+](C)(C)CC(CC(=O)O)OP(=O)(O)OCC(O)CO.
What is the InChIKey of [3-carboxy-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl]-trimethylazanium?
The InChIKey is UKMKKYLKZLCZRB-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H22NO8P/c1-11(2,3)5-9(4-10(14)15)19-20(16,17)18-7-8(13)6-12/h8-9,12-13H,4-7H2,1-3H3,(H-,14,15,16,17)/p+1.
What are the key properties of [3-carboxy-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl]-trimethylazanium?
[3-carboxy-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl]-trimethylazanium has a molecular weight of 316.27 g/mol, XLogP of -0.98, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 87778117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).