tricalcium;(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;diphosphate

C12H22Ca3O19P2 — CID 162132694

About tricalcium;(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;diphosphate

tricalcium;(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;diphosphate (PubChem CID 162132694) has the molecular formula C12H22Ca3O19P2 and a molecular weight of 652.47 g/mol. Its IUPAC name is tricalcium;(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;diphosphate.

Molecular Properties

• Compound Name: tricalcium;(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;diphosphate
• PubChem CID: 162132694
• Molecular Formula: C12H22Ca3O19P2
• Molecular Weight: 652.47 g/mol
• Exact Mass: 651.91
• IUPAC Name: tricalcium;(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;diphosphate
• SMILES: O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O.[Ca+2].[Ca+2].[Ca+2]
• InChI: InChI=1S/C12H22O11.3Ca.2H3O4P/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17;;;;2*1-5(2,3)4/h3-20H,1-2H2;;;;2*(H3,1,2,3,4)/q;3*+2;;/p-6/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+;;;;;/m1...../s1
• InChIKey: ZIWHWEYDKGWAOG-ZIDSAKIASA-H
• XLogP: -12.19
• TPSA: 362.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.47
LogP ≤ 5	-12.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tricalcium;(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;diphosphate?

The IUPAC name of tricalcium;(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;diphosphate (CID 162132694) is tricalcium;(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;diphosphate.

What is the SMILES notation for tricalcium;(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;diphosphate?

The canonical SMILES for tricalcium;(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;diphosphate is O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O.[Ca+2].[Ca+2].[Ca+2].

What is the InChIKey of tricalcium;(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;diphosphate?

The InChIKey is ZIWHWEYDKGWAOG-ZIDSAKIASA-H. The full InChI is InChI=1S/C12H22O11.3Ca.2H3O4P/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17;;;;2*1-5(2,3)4/h3-20H,1-2H2;;;;2*(H3,1,2,3,4)/q;3*+2;;/p-6/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+;;;;;/m1...../s1.

What are the key properties of tricalcium;(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;diphosphate?

tricalcium;(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;diphosphate has a molecular weight of 652.47 g/mol, XLogP of -12.19, 4 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tricalcium;(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;diphosphate is sourced from PubChem (CID 162132694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).