dicalcium;hydride;[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl dihydrogen phosphate

C12H27Ca2O14P — CID 173017070

About dicalcium;hydride;[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl dihydrogen phosphate

dicalcium;hydride;[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl dihydrogen phosphate (PubChem CID 173017070) has the molecular formula C12H27Ca2O14P and a molecular weight of 506.46 g/mol. Its IUPAC name is dicalcium;hydride;[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: dicalcium;hydride;[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 173017070
• Molecular Formula: C12H27Ca2O14P
• Molecular Weight: 506.46 g/mol
• Exact Mass: 506.04
• IUPAC Name: dicalcium;hydride;[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl dihydrogen phosphate
• SMILES: O=P(O)(O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-]
• InChI: InChI=1S/C12H23O14P.2Ca.4H/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22;;;;;;/h3-19H,1-2H2,(H2,20,21,22);;;;;;/q;2*+2;4*-1/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+;;;;;;/m1....../s1
• InChIKey: FPYUMKWDBAGWAI-BMUKNHFLSA-N
• XLogP: -5.59
• TPSA: 236.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	506.46
LogP ≤ 5	-5.59
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dicalcium;hydride;[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of dicalcium;hydride;[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl dihydrogen phosphate (CID 173017070) is dicalcium;hydride;[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for dicalcium;hydride;[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for dicalcium;hydride;[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl dihydrogen phosphate is O=P(O)(O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].

What is the InChIKey of dicalcium;hydride;[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl dihydrogen phosphate?

The InChIKey is FPYUMKWDBAGWAI-BMUKNHFLSA-N. The full InChI is InChI=1S/C12H23O14P.2Ca.4H/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22;;;;;;/h3-19H,1-2H2,(H2,20,21,22);;;;;;/q;2*+2;4*-1/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+;;;;;;/m1....../s1.

What are the key properties of dicalcium;hydride;[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl dihydrogen phosphate?

dicalcium;hydride;[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl dihydrogen phosphate has a molecular weight of 506.46 g/mol, XLogP of -5.59, 6 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dicalcium;hydride;[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 173017070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).