barium(2+);hydride;[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate

C6H15BaO9P — CID 173352052

About barium(2+);hydride;[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate

barium(2+);hydride;[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate (PubChem CID 173352052) has the molecular formula C6H15BaO9P and a molecular weight of 399.48 g/mol. Its IUPAC name is barium(2+);hydride;[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: barium(2+);hydride;[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 173352052
• Molecular Formula: C6H15BaO9P
• Molecular Weight: 399.48 g/mol
• Exact Mass: 399.95
• IUPAC Name: barium(2+);hydride;[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate
• SMILES: O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O.[Ba+2].[H-].[H-]
• InChI: InChI=1S/C6H13O9P.Ba.2H/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8;;;/h2-10H,1H2,(H2,11,12,13);;;/q;+2;2*-1/t2-,3-,4+,5-,6+;;;/m1.../s1
• InChIKey: DGHRTHLLNAIFPW-ISECLPTRSA-N
• XLogP: -3.26
• TPSA: 156.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.48
LogP ≤ 5	-3.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of barium(2+);hydride;[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of barium(2+);hydride;[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate (CID 173352052) is barium(2+);hydride;[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for barium(2+);hydride;[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for barium(2+);hydride;[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate is O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O.[Ba+2].[H-].[H-].

What is the InChIKey of barium(2+);hydride;[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate?

The InChIKey is DGHRTHLLNAIFPW-ISECLPTRSA-N. The full InChI is InChI=1S/C6H13O9P.Ba.2H/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8;;;/h2-10H,1H2,(H2,11,12,13);;;/q;+2;2*-1/t2-,3-,4+,5-,6+;;;/m1.../s1.

What are the key properties of barium(2+);hydride;[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate?

barium(2+);hydride;[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate has a molecular weight of 399.48 g/mol, XLogP of -3.26, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for barium(2+);hydride;[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 173352052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).