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

C12H23O14P — CID 146017842

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

[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dihydrogen phosphate (PubChem CID 146017842) has the molecular formula C12H23O14P and a molecular weight of 422.28 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dihydrogen phosphate
• PubChem CID: 146017842
• Molecular Formula: C12H23O14P
• Molecular Weight: 422.28 g/mol
• Exact Mass: 422.08
• IUPAC Name: [(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dihydrogen phosphate
• SMILES: O=P(O)(O)O[C@H]1[C@H](O)[C@@H](O)C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H]1CO
• InChI: InChI=1S/C12H23O14P/c13-1-3-5(15)6(16)8(18)11(23-3)25-12-9(19)7(17)10(4(2-14)24-12)26-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12?/m1/s1
• InChIKey: VAPTVDASELWICU-MSBXVADZSA-N
• XLogP: -5.28
• TPSA: 236.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	422.28
LogP ≤ 5	-5.28
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 [(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dihydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dihydrogen phosphate (CID 146017842) is [(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dihydrogen phosphate.

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

The canonical SMILES for [(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dihydrogen phosphate is O=P(O)(O)O[C@H]1[C@H](O)[C@@H](O)C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H]1CO.

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

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

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

[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dihydrogen phosphate has a molecular weight of 422.28 g/mol, XLogP of -5.28, 6 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 146017842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).