dicalcium;(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;phosphonato phosphate

C12H22Ca2O18P2 — CID 160537030

About dicalcium;(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;phosphonato phosphate

dicalcium;(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;phosphonato phosphate (PubChem CID 160537030) has the molecular formula C12H22Ca2O18P2 and a molecular weight of 596.39 g/mol. Its IUPAC name is dicalcium;(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;phosphonato phosphate.

Molecular Properties

• Compound Name: dicalcium;(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;phosphonato phosphate
• PubChem CID: 160537030
• Molecular Formula: C12H22Ca2O18P2
• Molecular Weight: 596.39 g/mol
• Exact Mass: 595.95
• IUPAC Name: dicalcium;(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;phosphonato phosphate
• SMILES: O=P([O-])([O-])OP(=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]
• InChI: InChI=1S/C12H22O11.2Ca.H4O7P2/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;;;1-8(2,3)7-9(4,5)6/h3-20H,1-2H2;;;(H2,1,2,3)(H2,4,5,6)/q;2*+2;/p-4/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+;;;/m1.../s1
• InChIKey: QWHDIFKBCCVIFM-XTEKXEGTSA-J
• XLogP: -9.50
• TPSA: 325.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	596.39
LogP ≤ 5	-9.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dicalcium;(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;phosphonato phosphate?

The IUPAC name of dicalcium;(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;phosphonato phosphate (CID 160537030) is dicalcium;(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;phosphonato phosphate.

What is the SMILES notation for dicalcium;(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;phosphonato phosphate?

The canonical SMILES for dicalcium;(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;phosphonato phosphate is O=P([O-])([O-])OP(=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].

What is the InChIKey of dicalcium;(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;phosphonato phosphate?

The InChIKey is QWHDIFKBCCVIFM-XTEKXEGTSA-J. The full InChI is InChI=1S/C12H22O11.2Ca.H4O7P2/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;;;1-8(2,3)7-9(4,5)6/h3-20H,1-2H2;;;(H2,1,2,3)(H2,4,5,6)/q;2*+2;/p-4/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+;;;/m1.../s1.

What are the key properties of dicalcium;(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;phosphonato phosphate?

dicalcium;(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;phosphonato phosphate has a molecular weight of 596.39 g/mol, XLogP of -9.50, 6 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for dicalcium;(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;phosphonato phosphate is sourced from PubChem (CID 160537030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).