[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate

C12H26O18P2 — CID 87521417

IUPAC[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
SMILESO=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/2C6H13O9P/c2*7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h2*1,3-6,8-11H,2H2,(H2,12,13,14)/t2*3-,4+,5+,6+/m00/s1
InChIKeyODNAKJNMMDXFKM-UUBOPVPUSA-N
MW520.27 g/mol
LogP-6.52
Rot. Bonds14

About [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate

[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate (PubChem CID 87521417) has the molecular formula C12H26O18P2 and a molecular weight of 520.27 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
PubChem CID87521417
Molecular FormulaC12H26O18P2
Molecular Weight520.27 g/mol
Exact Mass520.06
IUPAC Name[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
SMILESO=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/2C6H13O9P/c2*7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h2*1,3-6,8-11H,2H2,(H2,12,13,14)/t2*3-,4+,5+,6+/m00/s1
InChIKeyODNAKJNMMDXFKM-UUBOPVPUSA-N
XLogP-6.52
TPSA329.50 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500520.27
LogP ≤ 5-6.52
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate?
The IUPAC name of [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate (CID 87521417) is [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate is O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.
What is the InChIKey of [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate?
The InChIKey is ODNAKJNMMDXFKM-UUBOPVPUSA-N. The full InChI is InChI=1S/2C6H13O9P/c2*7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h2*1,3-6,8-11H,2H2,(H2,12,13,14)/t2*3-,4+,5+,6+/m00/s1.
What are the key properties of [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate?
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate has a molecular weight of 520.27 g/mol, XLogP of -6.52, 14 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate is sourced from PubChem (CID 87521417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).