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

C13H28AsO12P — CID 163033312

IUPAC[(2R)-2,3-dihydroxypropyl] [(2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] hydrogen 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)/t8-,9+,10-,11-,12-,13-/m1/s1
InChIKeyQZSGXTWOHIPKTE-LREJFELKSA-N
MW482.25 g/mol
LogP-2.07
Rot. Bonds12

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

[(2R)-2,3-dihydroxypropyl] [(2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] hydrogen phosphate (PubChem CID 163033312) has the molecular formula C13H28AsO12P and a molecular weight of 482.25 g/mol. Its IUPAC name is [(2R)-2,3-dihydroxypropyl] [(2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2,3-dihydroxypropyl] [(2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] hydrogen phosphate
PubChem CID163033312
Molecular FormulaC13H28AsO12P
Molecular Weight482.25 g/mol
Exact Mass482.05
IUPAC Name[(2R)-2,3-dihydroxypropyl] [(2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] hydrogen 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)/t8-,9+,10-,11-,12-,13-/m1/s1
InChIKeyQZSGXTWOHIPKTE-LREJFELKSA-N
XLogP-2.07
TPSA192.44 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500482.25
LogP ≤ 5-2.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2,3-dihydroxypropyl] [(2R)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] phosphate
CID 101270923
[(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,3R,4S,5S)-2-(2,3-dihydroxypropoxy)-5-(dimethylarsinothioylmethyl)oxolane-3,4-diol
CID 101356821
[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
[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2,3-dihydroxypropyl hydrogen phosphate
CID 91859332
(2S,3R,4S,5S)-2-(2,3-dihydroxypropyl)-5-(dimethylarsorylmethyl)oxolane-3,4-diol
CID 101030488
CID 101475299
CID 101475299
[3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-dihydroxypropyl] hydrogen phosphate
CID 54575234
(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
(2S,3R,4S,5R,6R)-2-[(2R)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91850365
(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-dihydroxypropyl] [(2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] hydrogen phosphate?
The IUPAC name of [(2R)-2,3-dihydroxypropyl] [(2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] hydrogen phosphate (CID 163033312) is [(2R)-2,3-dihydroxypropyl] [(2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] hydrogen phosphate.
What is the SMILES notation for [(2R)-2,3-dihydroxypropyl] [(2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] hydrogen phosphate?
The canonical SMILES for [(2R)-2,3-dihydroxypropyl] [(2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] hydrogen 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 [(2R)-2,3-dihydroxypropyl] [(2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] hydrogen phosphate?
The InChIKey is QZSGXTWOHIPKTE-LREJFELKSA-N. 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)/t8-,9+,10-,11-,12-,13-/m1/s1.
What are the key properties of [(2R)-2,3-dihydroxypropyl] [(2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] hydrogen phosphate?
[(2R)-2,3-dihydroxypropyl] [(2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] hydrogen phosphate has a molecular weight of 482.25 g/mol, XLogP of -2.07, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-dihydroxypropyl] [(2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] hydrogen phosphate is sourced from PubChem (CID 163033312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).