barium(2+);[(2S,3S,4S,5R)-6-hydroxy-3,4,5-trimethyloxan-2-yl]methyl phosphate;hydrate

C9H19BaO7P — CID 71299662

IUPACbarium(2+);[(2S,3S,4S,5R)-6-hydroxy-3,4,5-trimethyloxan-2-yl]methyl phosphate;hydrate
SMILESC[C@H]1[C@H](C)[C@@H](C)C(O)O[C@@H]1COP(=O)([O-])[O-].O.[Ba+2]
InChIInChI=1S/C9H19O6P.Ba.H2O/c1-5-6(2)8(4-14-16(11,12)13)15-9(10)7(5)3;;/h5-10H,4H2,1-3H3,(H2,11,12,13);;1H2/q;+2;/p-2/t5-,6-,7+,8+,9?;;/m0../s1
InChIKeyWDLFUYDAJXLQPC-KZXVDCKXSA-L
MW407.55 g/mol
LogP-1.75
Rot. Bonds3

About barium(2+);[(2S,3S,4S,5R)-6-hydroxy-3,4,5-trimethyloxan-2-yl]methyl phosphate;hydrate

barium(2+);[(2S,3S,4S,5R)-6-hydroxy-3,4,5-trimethyloxan-2-yl]methyl phosphate;hydrate (PubChem CID 71299662) has the molecular formula C9H19BaO7P and a molecular weight of 407.55 g/mol. Its IUPAC name is barium(2+);[(2S,3S,4S,5R)-6-hydroxy-3,4,5-trimethyloxan-2-yl]methyl phosphate;hydrate.

Molecular Properties

Compound Namebarium(2+);[(2S,3S,4S,5R)-6-hydroxy-3,4,5-trimethyloxan-2-yl]methyl phosphate;hydrate
PubChem CID71299662
Molecular FormulaC9H19BaO7P
Molecular Weight407.55 g/mol
Exact Mass407.99
IUPAC Namebarium(2+);[(2S,3S,4S,5R)-6-hydroxy-3,4,5-trimethyloxan-2-yl]methyl phosphate;hydrate
SMILESC[C@H]1[C@H](C)[C@@H](C)C(O)O[C@@H]1COP(=O)([O-])[O-].O.[Ba+2]
InChIInChI=1S/C9H19O6P.Ba.H2O/c1-5-6(2)8(4-14-16(11,12)13)15-9(10)7(5)3;;/h5-10H,4H2,1-3H3,(H2,11,12,13);;1H2/q;+2;/p-2/t5-,6-,7+,8+,9?;;/m0../s1
InChIKeyWDLFUYDAJXLQPC-KZXVDCKXSA-L
XLogP-1.75
TPSA133.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 5-1.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

barium(2+);[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate;hydrate
CID 45047075
[(2R,3S,4R)-3,4,5-trihydroxy(413C)oxolan-2-yl]methyl phosphate
CID 24794356
disodium;[(2S,3R,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
CID 171380674
disodium;[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
CID 45052218
[(2R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
CID 51351673
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
CID 23421199
[6-[hydroxy-[(6-hydroxy-3,4,5-trimethyloxan-2-yl)methoxy]phosphoryl]oxy-3,4,5-trimethyloxan-2-yl]methyl [3,4,5-trimethyl-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate
CID 158624659
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl phosphate
CID 90659314
(2S,3R,5S)-5-ethyl-3,4-dimethyloxolan-2-ol
CID 59063589
tetrasodium;[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-methoxy-2-(phosphonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate
CID 10651276
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl phosphate
CID 86289748
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate
CID 42609823

Frequently Asked Questions

What is the IUPAC name of barium(2+);[(2S,3S,4S,5R)-6-hydroxy-3,4,5-trimethyloxan-2-yl]methyl phosphate;hydrate?
The IUPAC name of barium(2+);[(2S,3S,4S,5R)-6-hydroxy-3,4,5-trimethyloxan-2-yl]methyl phosphate;hydrate (CID 71299662) is barium(2+);[(2S,3S,4S,5R)-6-hydroxy-3,4,5-trimethyloxan-2-yl]methyl phosphate;hydrate.
What is the SMILES notation for barium(2+);[(2S,3S,4S,5R)-6-hydroxy-3,4,5-trimethyloxan-2-yl]methyl phosphate;hydrate?
The canonical SMILES for barium(2+);[(2S,3S,4S,5R)-6-hydroxy-3,4,5-trimethyloxan-2-yl]methyl phosphate;hydrate is C[C@H]1[C@H](C)[C@@H](C)C(O)O[C@@H]1COP(=O)([O-])[O-].O.[Ba+2].
What is the InChIKey of barium(2+);[(2S,3S,4S,5R)-6-hydroxy-3,4,5-trimethyloxan-2-yl]methyl phosphate;hydrate?
The InChIKey is WDLFUYDAJXLQPC-KZXVDCKXSA-L. The full InChI is InChI=1S/C9H19O6P.Ba.H2O/c1-5-6(2)8(4-14-16(11,12)13)15-9(10)7(5)3;;/h5-10H,4H2,1-3H3,(H2,11,12,13);;1H2/q;+2;/p-2/t5-,6-,7+,8+,9?;;/m0../s1.
What are the key properties of barium(2+);[(2S,3S,4S,5R)-6-hydroxy-3,4,5-trimethyloxan-2-yl]methyl phosphate;hydrate?
barium(2+);[(2S,3S,4S,5R)-6-hydroxy-3,4,5-trimethyloxan-2-yl]methyl phosphate;hydrate has a molecular weight of 407.55 g/mol, XLogP of -1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);[(2S,3S,4S,5R)-6-hydroxy-3,4,5-trimethyloxan-2-yl]methyl phosphate;hydrate is sourced from PubChem (CID 71299662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).