barium(2+);[(2S,3R,4R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate

C6H11BaO9P — CID 133126663

IUPACbarium(2+);[(2S,3R,4R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate
SMILESO=P([O-])([O-])OC[C@@H]1OC(O)(CO)[C@H](O)[C@H]1O.[Ba+2]
InChIInChI=1S/C6H13O9P.Ba/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13;/h3-5,7-10H,1-2H2,(H2,11,12,13);/q;+2/p-2/t3-,4-,5+,6?;/m0./s1
InChIKeyJIBHRTXWOCOJFJ-KXZXHAEPSA-L
MW395.45 g/mol
LogP-4.75
Rot. Bonds4

About barium(2+);[(2S,3R,4R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate

barium(2+);[(2S,3R,4R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate (PubChem CID 133126663) has the molecular formula C6H11BaO9P and a molecular weight of 395.45 g/mol. Its IUPAC name is barium(2+);[(2S,3R,4R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate.

Molecular Properties

Compound Namebarium(2+);[(2S,3R,4R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate
PubChem CID133126663
Molecular FormulaC6H11BaO9P
Molecular Weight395.45 g/mol
Exact Mass395.92
IUPAC Namebarium(2+);[(2S,3R,4R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate
SMILESO=P([O-])([O-])OC[C@@H]1OC(O)(CO)[C@H](O)[C@H]1O.[Ba+2]
InChIInChI=1S/C6H13O9P.Ba/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13;/h3-5,7-10H,1-2H2,(H2,11,12,13);/q;+2/p-2/t3-,4-,5+,6?;/m0./s1
InChIKeyJIBHRTXWOCOJFJ-KXZXHAEPSA-L
XLogP-4.75
TPSA162.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 5-4.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(2R,3R,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 24802142
O-methylhydroxylamine;[(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 67127490
[(3S,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate
CID 146036935
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-(methoxymethyl)oxolane-2,3,4-triol
CID 131086029
[(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
[(2R,3S,4S,5R)-5-(fluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57324830
(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)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;cyclohexane-1,2,3,4,5,6-hexol
CID 67600990
sodium;[(2S,3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(phosphonooxymethyl)oxolan-2-yl] hydrogen phosphate;hydrate
CID 155802576

Frequently Asked Questions

What is the IUPAC name of barium(2+);[(2S,3R,4R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate?
The IUPAC name of barium(2+);[(2S,3R,4R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate (CID 133126663) is barium(2+);[(2S,3R,4R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate.
What is the SMILES notation for barium(2+);[(2S,3R,4R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate?
The canonical SMILES for barium(2+);[(2S,3R,4R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate is O=P([O-])([O-])OC[C@@H]1OC(O)(CO)[C@H](O)[C@H]1O.[Ba+2].
What is the InChIKey of barium(2+);[(2S,3R,4R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate?
The InChIKey is JIBHRTXWOCOJFJ-KXZXHAEPSA-L. The full InChI is InChI=1S/C6H13O9P.Ba/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13;/h3-5,7-10H,1-2H2,(H2,11,12,13);/q;+2/p-2/t3-,4-,5+,6?;/m0./s1.
What are the key properties of barium(2+);[(2S,3R,4R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate?
barium(2+);[(2S,3R,4R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate has a molecular weight of 395.45 g/mol, XLogP of -4.75, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);[(2S,3R,4R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate is sourced from PubChem (CID 133126663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).