barium(2+);[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] phosphate

C6H13BaO9P — CID 117072657

IUPACbarium(2+);[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] phosphate
SMILESO=P([O-])([O-])OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.[Ba+2]
InChIInChI=1S/C6H15O9P.Ba/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;/h3-11H,1-2H2,(H2,12,13,14);/q;+2/p-2/t3-,4-,5-,6-;/m0./s1
InChIKeyANEIDNTXSPRLJW-DEZHIRTDSA-L
MW397.46 g/mol
LogP-5.11
Rot. Bonds7

About barium(2+);[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] phosphate

barium(2+);[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] phosphate (PubChem CID 117072657) has the molecular formula C6H13BaO9P and a molecular weight of 397.46 g/mol. Its IUPAC name is barium(2+);[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] phosphate.

Molecular Properties

Compound Namebarium(2+);[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] phosphate
PubChem CID117072657
Molecular FormulaC6H13BaO9P
Molecular Weight397.46 g/mol
Exact Mass397.93
IUPAC Namebarium(2+);[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] phosphate
SMILESO=P([O-])([O-])OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.[Ba+2]
InChIInChI=1S/C6H15O9P.Ba/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;/h3-11H,1-2H2,(H2,12,13,14);/q;+2/p-2/t3-,4-,5-,6-;/m0./s1
InChIKeyANEIDNTXSPRLJW-DEZHIRTDSA-L
XLogP-5.11
TPSA173.57 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 5-5.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze barium(2+);[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

disodium;[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] phosphate
CID 172676675
trisodium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate
CID 53393638
barium(2+);(2,3,4-trihydroxy-5-oxopentyl) phosphate;hexahydrate
CID 171035174
[(2R,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 23615358
[(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate
CID 91851104
[(3S,4R,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptyl] phosphate
CID 134820516
dipotassium;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 91872652
disodium;[(2R)-2,3-dihydroxypropyl] phosphate
CID 73416363
[(2S)-2,3-dihydroxypropyl] phosphate
CID 7048685
[(2S,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl] phosphate
CID 23421203
[(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] phosphate
CID 46878412
3,4,5-trihydroxy-6-phosphonatooxyhexanoate
CID 21130360

Frequently Asked Questions

What is the IUPAC name of barium(2+);[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] phosphate?
The IUPAC name of barium(2+);[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] phosphate (CID 117072657) is barium(2+);[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] phosphate.
What is the SMILES notation for barium(2+);[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] phosphate?
The canonical SMILES for barium(2+);[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] phosphate is O=P([O-])([O-])OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.[Ba+2].
What is the InChIKey of barium(2+);[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] phosphate?
The InChIKey is ANEIDNTXSPRLJW-DEZHIRTDSA-L. The full InChI is InChI=1S/C6H15O9P.Ba/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;/h3-11H,1-2H2,(H2,12,13,14);/q;+2/p-2/t3-,4-,5-,6-;/m0./s1.
What are the key properties of barium(2+);[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] phosphate?
barium(2+);[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] phosphate has a molecular weight of 397.46 g/mol, XLogP of -5.11, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] phosphate is sourced from PubChem (CID 117072657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).