[(2S)-2-carboxy-3-(2,3-dihydroxypropoxy)propyl]-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2S)-2-hydroxy-3-sulfooxypropoxy]oxolan-2-yl]methyl]-dimethylarsanium

C17H34AsO14S+ — CID 162939923

IUPAC[(2S)-2-carboxy-3-(2,3-dihydroxypropoxy)propyl]-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2S)-2-hydroxy-3-sulfooxypropoxy]oxolan-2-yl]methyl]-dimethylarsanium
SMILESC[As+](C)(C[C@@H](COCC(O)CO)C(=O)O)C[C@H]1O[C@@H](OC[C@H](O)COS(=O)(=O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H33AsO14S/c1-18(2,3-10(16(24)25)6-29-7-11(20)5-19)4-13-14(22)15(23)17(32-13)30-8-12(21)9-31-33(26,27)28/h10-15,17,19-23H,3-9H2,1-2H3,(H-,24,25,26,27,28)/p+1/t10-,11?,12-,13+,14+,15+,17+/m0/s1
InChIKeyLVQMZMNFGSNIOL-DUZSTECCSA-O
MW569.43 g/mol
LogP-2.59
Rot. Bonds16

About [(2S)-2-carboxy-3-(2,3-dihydroxypropoxy)propyl]-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2S)-2-hydroxy-3-sulfooxypropoxy]oxolan-2-yl]methyl]-dimethylarsanium

[(2S)-2-carboxy-3-(2,3-dihydroxypropoxy)propyl]-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2S)-2-hydroxy-3-sulfooxypropoxy]oxolan-2-yl]methyl]-dimethylarsanium (PubChem CID 162939923) has the molecular formula C17H34AsO14S+ and a molecular weight of 569.43 g/mol. Its IUPAC name is [(2S)-2-carboxy-3-(2,3-dihydroxypropoxy)propyl]-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2S)-2-hydroxy-3-sulfooxypropoxy]oxolan-2-yl]methyl]-dimethylarsanium.

Molecular Properties

Compound Name[(2S)-2-carboxy-3-(2,3-dihydroxypropoxy)propyl]-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2S)-2-hydroxy-3-sulfooxypropoxy]oxolan-2-yl]methyl]-dimethylarsanium
PubChem CID162939923
Molecular FormulaC17H34AsO14S+
Molecular Weight569.43 g/mol
Exact Mass569.09
IUPAC Name[(2S)-2-carboxy-3-(2,3-dihydroxypropoxy)propyl]-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2S)-2-hydroxy-3-sulfooxypropoxy]oxolan-2-yl]methyl]-dimethylarsanium
SMILESC[As+](C)(C[C@@H](COCC(O)CO)C(=O)O)C[C@H]1O[C@@H](OC[C@H](O)COS(=O)(=O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H33AsO14S/c1-18(2,3-10(16(24)25)6-29-7-11(20)5-19)4-13-14(22)15(23)17(32-13)30-8-12(21)9-31-33(26,27)28/h10-15,17,19-23H,3-9H2,1-2H3,(H-,24,25,26,27,28)/p+1/t10-,11?,12-,13+,14+,15+,17+/m0/s1
InChIKeyLVQMZMNFGSNIOL-DUZSTECCSA-O
XLogP-2.59
TPSA229.74 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500569.43
LogP ≤ 5-2.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[2-carboxy-3-(2,3-dihydroxypropoxy)propyl]-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-3-sulfooxypropoxy)oxolan-2-yl]methyl]-dimethylarsanium
CID 15119938
[3-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]oxy-2-hydroxypropyl] hydrogen sulfate
CID 121291370
sodium [(2R,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate
CID 101042125
(2S,3R,4S,5R,6R)-2-[(2R)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91850365
(2S,3R,4S,5S,6R)-2-[(2S)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10083634
(2R,3S,4R,5R,6S)-2-[(2R)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11959966
(2R,3R,4S,5S)-2-(2,3-dihydroxypropoxy)-5-(dimethylarsinothioylmethyl)oxolane-3,4-diol
CID 101356821
(2R,3S,5R)-2-(2,3-dihydroxypropoxy)-5-methyloxolane-3,4-diol
CID 121291371
methyl (2S,3S,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylate
CID 91847358
[(2R)-2,3-dihydroxypropyl] [(2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] hydrogen phosphate
CID 163033312
[(2S)-2,3-dihydroxypropyl] [(2R)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] phosphate
CID 101270923
(2S,3R,4S,5R,6R)-2-(3-heptoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57001964

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-carboxy-3-(2,3-dihydroxypropoxy)propyl]-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2S)-2-hydroxy-3-sulfooxypropoxy]oxolan-2-yl]methyl]-dimethylarsanium?
The IUPAC name of [(2S)-2-carboxy-3-(2,3-dihydroxypropoxy)propyl]-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2S)-2-hydroxy-3-sulfooxypropoxy]oxolan-2-yl]methyl]-dimethylarsanium (CID 162939923) is [(2S)-2-carboxy-3-(2,3-dihydroxypropoxy)propyl]-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2S)-2-hydroxy-3-sulfooxypropoxy]oxolan-2-yl]methyl]-dimethylarsanium.
What is the SMILES notation for [(2S)-2-carboxy-3-(2,3-dihydroxypropoxy)propyl]-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2S)-2-hydroxy-3-sulfooxypropoxy]oxolan-2-yl]methyl]-dimethylarsanium?
The canonical SMILES for [(2S)-2-carboxy-3-(2,3-dihydroxypropoxy)propyl]-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2S)-2-hydroxy-3-sulfooxypropoxy]oxolan-2-yl]methyl]-dimethylarsanium is C[As+](C)(C[C@@H](COCC(O)CO)C(=O)O)C[C@H]1O[C@@H](OC[C@H](O)COS(=O)(=O)O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2S)-2-carboxy-3-(2,3-dihydroxypropoxy)propyl]-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2S)-2-hydroxy-3-sulfooxypropoxy]oxolan-2-yl]methyl]-dimethylarsanium?
The InChIKey is LVQMZMNFGSNIOL-DUZSTECCSA-O. The full InChI is InChI=1S/C17H33AsO14S/c1-18(2,3-10(16(24)25)6-29-7-11(20)5-19)4-13-14(22)15(23)17(32-13)30-8-12(21)9-31-33(26,27)28/h10-15,17,19-23H,3-9H2,1-2H3,(H-,24,25,26,27,28)/p+1/t10-,11?,12-,13+,14+,15+,17+/m0/s1.
What are the key properties of [(2S)-2-carboxy-3-(2,3-dihydroxypropoxy)propyl]-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2S)-2-hydroxy-3-sulfooxypropoxy]oxolan-2-yl]methyl]-dimethylarsanium?
[(2S)-2-carboxy-3-(2,3-dihydroxypropoxy)propyl]-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2S)-2-hydroxy-3-sulfooxypropoxy]oxolan-2-yl]methyl]-dimethylarsanium has a molecular weight of 569.43 g/mol, XLogP of -2.59, 16 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-carboxy-3-(2,3-dihydroxypropoxy)propyl]-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2S)-2-hydroxy-3-sulfooxypropoxy]oxolan-2-yl]methyl]-dimethylarsanium is sourced from PubChem (CID 162939923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).