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

C12H23O14P — CID 70905911

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

[(3S,6R)-3,4,5-trihydroxy-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate (PubChem CID 70905911) has the molecular formula C12H23O14P and a molecular weight of 422.28 g/mol. Its IUPAC name is [(3S,6R)-3,4,5-trihydroxy-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(3S,6R)-3,4,5-trihydroxy-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 70905911
• Molecular Formula: C12H23O14P
• Molecular Weight: 422.28 g/mol
• Exact Mass: 422.08
• IUPAC Name: [(3S,6R)-3,4,5-trihydroxy-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate
• SMILES: O=P(O)(O)OCC1O[C@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)C(O)C(O)[C@@H]1O
• InChI: InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3?,4?,5-,6-,7+,8?,9?,10?,11-,12-/m1/s1
• InChIKey: LABSPYBHMPDTEL-CBOJNUKRSA-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 [(3S,6R)-3,4,5-trihydroxy-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(3S,6R)-3,4,5-trihydroxy-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate (CID 70905911) is [(3S,6R)-3,4,5-trihydroxy-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate.

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

The canonical SMILES for [(3S,6R)-3,4,5-trihydroxy-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate is O=P(O)(O)OCC1O[C@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)C(O)C(O)[C@@H]1O.

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

The InChIKey is LABSPYBHMPDTEL-CBOJNUKRSA-N. The full InChI is InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(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 [(3S,6R)-3,4,5-trihydroxy-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate?

[(3S,6R)-3,4,5-trihydroxy-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 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 [(3S,6R)-3,4,5-trihydroxy-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 70905911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).