[(2S)-2,3-dihydroxypropyl] [(2R)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] phosphate

C13H27AsO12P- — CID 101270923

IUPAC[(2S)-2,3-dihydroxypropyl] [(2R)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] phosphate
SMILESC[As](C)(=O)C[C@H]1O[C@@H](OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H28AsO12P/c1-14(2,20)3-10-11(18)12(19)13(26-10)23-5-9(17)7-25-27(21,22)24-6-8(16)4-15/h8-13,15-19H,3-7H2,1-2H3,(H,21,22)/p-1/t8-,9+,10+,11+,12+,13+/m0/s1
InChIKeyQZSGXTWOHIPKTE-ZRFFIENRSA-M
MW481.24 g/mol
LogP-2.70
Rot. Bonds12

About [(2S)-2,3-dihydroxypropyl] [(2R)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] phosphate

[(2S)-2,3-dihydroxypropyl] [(2R)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] phosphate (PubChem CID 101270923) has the molecular formula C13H27AsO12P- and a molecular weight of 481.24 g/mol. Its IUPAC name is [(2S)-2,3-dihydroxypropyl] [(2R)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] phosphate.

Molecular Properties

Compound Name[(2S)-2,3-dihydroxypropyl] [(2R)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] phosphate
PubChem CID101270923
Molecular FormulaC13H27AsO12P-
Molecular Weight481.24 g/mol
Exact Mass481.05
IUPAC Name[(2S)-2,3-dihydroxypropyl] [(2R)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] phosphate
SMILESC[As](C)(=O)C[C@H]1O[C@@H](OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H28AsO12P/c1-14(2,20)3-10-11(18)12(19)13(26-10)23-5-9(17)7-25-27(21,22)24-6-8(16)4-15/h8-13,15-19H,3-7H2,1-2H3,(H,21,22)/p-1/t8-,9+,10+,11+,12+,13+/m0/s1
InChIKeyQZSGXTWOHIPKTE-ZRFFIENRSA-M
XLogP-2.70
TPSA195.27 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.24
LogP ≤ 5-2.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2,3-dihydroxypropyl] [(2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] hydrogen phosphate
CID 163033312
(2R,3R,4S,5S)-2-(2,3-dihydroxypropoxy)-5-(dimethylarsinothioylmethyl)oxolane-3,4-diol
CID 101356821
(2S,3R,4S,5S)-2-(2,3-dihydroxypropyl)-5-(dimethylarsorylmethyl)oxolane-3,4-diol
CID 101030488
CID 101475299
CID 101475299
(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)-3-[[3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 102232987
(2R)-3-[[(3aR,4R,6S,6aS)-6-(dimethylarsorylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]propane-1,2-diol
CID 101120490
(2R,3S,5R)-2-(2,3-dihydroxypropoxy)-5-methyloxolane-3,4-diol
CID 121291371
sodium [(2R,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate
CID 101042125
[3-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxypropyl] 2,3-dihydroxypropyl hydrogen phosphate
CID 146017248

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dihydroxypropyl] [(2R)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] phosphate?
The IUPAC name of [(2S)-2,3-dihydroxypropyl] [(2R)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] phosphate (CID 101270923) is [(2S)-2,3-dihydroxypropyl] [(2R)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] phosphate.
What is the SMILES notation for [(2S)-2,3-dihydroxypropyl] [(2R)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] phosphate?
The canonical SMILES for [(2S)-2,3-dihydroxypropyl] [(2R)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] phosphate is C[As](C)(=O)C[C@H]1O[C@@H](OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)CO)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2S)-2,3-dihydroxypropyl] [(2R)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] phosphate?
The InChIKey is QZSGXTWOHIPKTE-ZRFFIENRSA-M. The full InChI is InChI=1S/C13H28AsO12P/c1-14(2,20)3-10-11(18)12(19)13(26-10)23-5-9(17)7-25-27(21,22)24-6-8(16)4-15/h8-13,15-19H,3-7H2,1-2H3,(H,21,22)/p-1/t8-,9+,10+,11+,12+,13+/m0/s1.
What are the key properties of [(2S)-2,3-dihydroxypropyl] [(2R)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] phosphate?
[(2S)-2,3-dihydroxypropyl] [(2R)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] phosphate has a molecular weight of 481.24 g/mol, XLogP of -2.70, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dihydroxypropyl] [(2R)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] phosphate is sourced from PubChem (CID 101270923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).