[6-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,3,4-trihydroxy-5-oxohexyl] dihydrogen phosphate

C11H21O13P — CID 175427198

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

[6-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,3,4-trihydroxy-5-oxohexyl] dihydrogen phosphate (PubChem CID 175427198) has the molecular formula C11H21O13P and a molecular weight of 392.25 g/mol. Its IUPAC name is [6-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,3,4-trihydroxy-5-oxohexyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [6-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,3,4-trihydroxy-5-oxohexyl] dihydrogen phosphate
• PubChem CID: 175427198
• Molecular Formula: C11H21O13P
• Molecular Weight: 392.25 g/mol
• Exact Mass: 392.07
• IUPAC Name: [6-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,3,4-trihydroxy-5-oxohexyl] dihydrogen phosphate
• SMILES: O=C(COC1O[C@H](CO)[C@@H](O)[C@H]1O)C(O)C(O)C(O)COP(=O)(O)O
• InChI: InChI=1S/C11H21O13P/c12-1-6-9(17)10(18)11(24-6)22-2-4(13)7(15)8(16)5(14)3-23-25(19,20)21/h5-12,14-18H,1-3H2,(H2,19,20,21)/t5?,6-,7?,8?,9-,10-,11?/m1/s1
• InChIKey: CRMMASOWMDZRIM-KDJQXHRBSA-N
• XLogP: -4.80
• TPSA: 223.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	392.25
LogP ≤ 5	-4.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,3,4-trihydroxy-5-oxohexyl] dihydrogen phosphate?

The IUPAC name of [6-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,3,4-trihydroxy-5-oxohexyl] dihydrogen phosphate (CID 175427198) is [6-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,3,4-trihydroxy-5-oxohexyl] dihydrogen phosphate.

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

The canonical SMILES for [6-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,3,4-trihydroxy-5-oxohexyl] dihydrogen phosphate is O=C(COC1O[C@H](CO)[C@@H](O)[C@H]1O)C(O)C(O)C(O)COP(=O)(O)O.

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

The InChIKey is CRMMASOWMDZRIM-KDJQXHRBSA-N. The full InChI is InChI=1S/C11H21O13P/c12-1-6-9(17)10(18)11(24-6)22-2-4(13)7(15)8(16)5(14)3-23-25(19,20)21/h5-12,14-18H,1-3H2,(H2,19,20,21)/t5?,6-,7?,8?,9-,10-,11?/m1/s1.

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

[6-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,3,4-trihydroxy-5-oxohexyl] dihydrogen phosphate has a molecular weight of 392.25 g/mol, XLogP of -4.80, 10 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,3,4-trihydroxy-5-oxohexyl] dihydrogen phosphate is sourced from PubChem (CID 175427198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).