[(2S,3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate

C7H13O9P — CID 101011936

IUPAC[(2S,3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate
SMILESCC(=O)[C@H]1O[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H13O9P/c1-2(8)6-4(10)3(9)5(11)7(15-6)16-17(12,13)14/h3-7,9-11H,1H3,(H2,12,13,14)/t3-,4-,5+,6+,7-/m0/s1
InChIKeyYIUYKZBLYHCVNV-TYDWOXHJSA-N
MW272.15 g/mol
LogP-2.51
Rot. Bonds3

About [(2S,3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate

[(2S,3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate (PubChem CID 101011936) has the molecular formula C7H13O9P and a molecular weight of 272.15 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate
PubChem CID101011936
Molecular FormulaC7H13O9P
Molecular Weight272.15 g/mol
Exact Mass272.03
IUPAC Name[(2S,3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate
SMILESCC(=O)[C@H]1O[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H13O9P/c1-2(8)6-4(10)3(9)5(11)7(15-6)16-17(12,13)14/h3-7,9-11H,1H3,(H2,12,13,14)/t3-,4-,5+,6+,7-/m0/s1
InChIKeyYIUYKZBLYHCVNV-TYDWOXHJSA-N
XLogP-2.51
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 5-2.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate?
The IUPAC name of [(2S,3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate (CID 101011936) is [(2S,3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [(2S,3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate?
The canonical SMILES for [(2S,3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate is CC(=O)[C@H]1O[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate?
The InChIKey is YIUYKZBLYHCVNV-TYDWOXHJSA-N. The full InChI is InChI=1S/C7H13O9P/c1-2(8)6-4(10)3(9)5(11)7(15-6)16-17(12,13)14/h3-7,9-11H,1H3,(H2,12,13,14)/t3-,4-,5+,6+,7-/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate?
[(2S,3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate has a molecular weight of 272.15 g/mol, XLogP of -2.51, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 101011936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).