3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-2,3,4-trihydroxyoxolan-2-yl]-2-hydroxypropane-1-sulfonic acid

C10H21AsO9S — CID 101140864

IUPAC3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-2,3,4-trihydroxyoxolan-2-yl]-2-hydroxypropane-1-sulfonic acid
SMILESC[As](C)(=O)C[C@H]1O[C@](O)(CC(O)CS(=O)(=O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H21AsO9S/c1-11(2,16)4-7-8(13)9(14)10(15,20-7)3-6(12)5-21(17,18)19/h6-9,12-15H,3-5H2,1-2H3,(H,17,18,19)/t6?,7-,8-,9-,10-/m1/s1
InChIKeyNCHRFTBCCXYDSY-BHRXDNSCSA-N
MW392.26 g/mol
LogP-1.93
Rot. Bonds6

About 3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-2,3,4-trihydroxyoxolan-2-yl]-2-hydroxypropane-1-sulfonic acid

3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-2,3,4-trihydroxyoxolan-2-yl]-2-hydroxypropane-1-sulfonic acid (PubChem CID 101140864) has the molecular formula C10H21AsO9S and a molecular weight of 392.26 g/mol. Its IUPAC name is 3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-2,3,4-trihydroxyoxolan-2-yl]-2-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-2,3,4-trihydroxyoxolan-2-yl]-2-hydroxypropane-1-sulfonic acid
PubChem CID101140864
Molecular FormulaC10H21AsO9S
Molecular Weight392.26 g/mol
Exact Mass392.01
IUPAC Name3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-2,3,4-trihydroxyoxolan-2-yl]-2-hydroxypropane-1-sulfonic acid
SMILESC[As](C)(=O)C[C@H]1O[C@](O)(CC(O)CS(=O)(=O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H21AsO9S/c1-11(2,16)4-7-8(13)9(14)10(15,20-7)3-6(12)5-21(17,18)19/h6-9,12-15H,3-5H2,1-2H3,(H,17,18,19)/t6?,7-,8-,9-,10-/m1/s1
InChIKeyNCHRFTBCCXYDSY-BHRXDNSCSA-N
XLogP-1.93
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 5-1.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

(2S,3R,4S,5S)-2-(2,3-dihydroxypropyl)-5-(dimethylarsorylmethyl)oxolane-3,4-diol
CID 101030488
[(2R,3S,4R)-3,4,5-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 135053794
[(2R,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxy(113C)methyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 139025284
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-(methoxymethyl)oxolane-2,3,4-triol
CID 131086029
(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,3R,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 24802142
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol
CID 174522323
[(2R,3S,4S,5R)-5-(fluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57324830
[(2R,3S,4R)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methyl phosphate
CID 135053793
[(2R,3S,4S)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methyl phosphate
CID 21125049
[(3S,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate
CID 146036935
O-methylhydroxylamine;[(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 67127490

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-2,3,4-trihydroxyoxolan-2-yl]-2-hydroxypropane-1-sulfonic acid?
The IUPAC name of 3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-2,3,4-trihydroxyoxolan-2-yl]-2-hydroxypropane-1-sulfonic acid (CID 101140864) is 3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-2,3,4-trihydroxyoxolan-2-yl]-2-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for 3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-2,3,4-trihydroxyoxolan-2-yl]-2-hydroxypropane-1-sulfonic acid?
The canonical SMILES for 3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-2,3,4-trihydroxyoxolan-2-yl]-2-hydroxypropane-1-sulfonic acid is C[As](C)(=O)C[C@H]1O[C@](O)(CC(O)CS(=O)(=O)O)[C@H](O)[C@@H]1O.
What is the InChIKey of 3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-2,3,4-trihydroxyoxolan-2-yl]-2-hydroxypropane-1-sulfonic acid?
The InChIKey is NCHRFTBCCXYDSY-BHRXDNSCSA-N. The full InChI is InChI=1S/C10H21AsO9S/c1-11(2,16)4-7-8(13)9(14)10(15,20-7)3-6(12)5-21(17,18)19/h6-9,12-15H,3-5H2,1-2H3,(H,17,18,19)/t6?,7-,8-,9-,10-/m1/s1.
What are the key properties of 3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-2,3,4-trihydroxyoxolan-2-yl]-2-hydroxypropane-1-sulfonic acid?
3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-2,3,4-trihydroxyoxolan-2-yl]-2-hydroxypropane-1-sulfonic acid has a molecular weight of 392.26 g/mol, XLogP of -1.93, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-2,3,4-trihydroxyoxolan-2-yl]-2-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 101140864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).