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

C5H11BaO9P — CID 45047075

IUPACbarium(2+);[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate;hydrate
SMILESO.O=P([O-])([O-])OC[C@H]1OC(O)[C@H](O)[C@@H]1O.[Ba+2]
InChIInChI=1S/C5H11O8P.Ba.H2O/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7;;/h2-8H,1H2,(H2,9,10,11);;1H2/q;+2;/p-2/t2-,3-,4-,5?;;/m1../s1
InChIKeyBGAROGFQFLJFDO-CHEKPSGWSA-L
MW383.44 g/mol
LogP-4.93
Rot. Bonds3

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

barium(2+);[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate;hydrate (PubChem CID 45047075) has the molecular formula C5H11BaO9P and a molecular weight of 383.44 g/mol. Its IUPAC name is barium(2+);[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate;hydrate.

Molecular Properties

Compound Namebarium(2+);[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate;hydrate
PubChem CID45047075
Molecular FormulaC5H11BaO9P
Molecular Weight383.44 g/mol
Exact Mass383.92
IUPAC Namebarium(2+);[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate;hydrate
SMILESO.O=P([O-])([O-])OC[C@H]1OC(O)[C@H](O)[C@@H]1O.[Ba+2]
InChIInChI=1S/C5H11O8P.Ba.H2O/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7;;/h2-8H,1H2,(H2,9,10,11);;1H2/q;+2;/p-2/t2-,3-,4-,5?;;/m1../s1
InChIKeyBGAROGFQFLJFDO-CHEKPSGWSA-L
XLogP-4.93
TPSA173.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 5-4.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R)-3,4,5-trihydroxy(413C)oxolan-2-yl]methyl phosphate
CID 24794356
disodium;[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
CID 45052218
disodium;[(2S,3R,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
CID 171380674
[(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
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate
CID 42609823
[(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,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 91746440
[(3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167077165
[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46876838
barium(2+);hydride;[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 173352052
barium(2+);[(2S,3S,4S,5R)-6-hydroxy-3,4,5-trimethyloxan-2-yl]methyl phosphate;hydrate
CID 71299662

Frequently Asked Questions

What is the IUPAC name of barium(2+);[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate;hydrate?
The IUPAC name of barium(2+);[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate;hydrate (CID 45047075) is barium(2+);[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate;hydrate.
What is the SMILES notation for barium(2+);[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate;hydrate?
The canonical SMILES for barium(2+);[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate;hydrate is O.O=P([O-])([O-])OC[C@H]1OC(O)[C@H](O)[C@@H]1O.[Ba+2].
What is the InChIKey of barium(2+);[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate;hydrate?
The InChIKey is BGAROGFQFLJFDO-CHEKPSGWSA-L. The full InChI is InChI=1S/C5H11O8P.Ba.H2O/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7;;/h2-8H,1H2,(H2,9,10,11);;1H2/q;+2;/p-2/t2-,3-,4-,5?;;/m1../s1.
What are the key properties of barium(2+);[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate;hydrate?
barium(2+);[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate;hydrate has a molecular weight of 383.44 g/mol, XLogP of -4.93, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate;hydrate is sourced from PubChem (CID 45047075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).