[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate

C6H9O9P — CID 7168051

IUPAC[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate
SMILESO=C1O[C@H]([C@@H](O)CO)C(=O)C1OP(=O)(O)O
InChIInChI=1S/C6H9O9P/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4-5,7-8H,1H2,(H2,11,12,13)/t2-,4+,5?/m0/s1
InChIKeyRJTCYGBFKSOFPL-VMDATRFYSA-N
MW256.10 g/mol
LogP-2.69
Rot. Bonds4

About [(5R)-5-[(1S)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate

[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate (PubChem CID 7168051) has the molecular formula C6H9O9P and a molecular weight of 256.10 g/mol. Its IUPAC name is [(5R)-5-[(1S)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate
PubChem CID7168051
Molecular FormulaC6H9O9P
Molecular Weight256.10 g/mol
Exact Mass256.00
IUPAC Name[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate
SMILESO=C1O[C@H]([C@@H](O)CO)C(=O)C1OP(=O)(O)O
InChIInChI=1S/C6H9O9P/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4-5,7-8H,1H2,(H2,11,12,13)/t2-,4+,5?/m0/s1
InChIKeyRJTCYGBFKSOFPL-VMDATRFYSA-N
XLogP-2.69
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 5-2.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5R)-5-[(1S)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate?
The IUPAC name of [(5R)-5-[(1S)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate (CID 7168051) is [(5R)-5-[(1S)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(5R)-5-[(1S)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(5R)-5-[(1S)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate is O=C1O[C@H]([C@@H](O)CO)C(=O)C1OP(=O)(O)O.
What is the InChIKey of [(5R)-5-[(1S)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate?
The InChIKey is RJTCYGBFKSOFPL-VMDATRFYSA-N. The full InChI is InChI=1S/C6H9O9P/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4-5,7-8H,1H2,(H2,11,12,13)/t2-,4+,5?/m0/s1.
What are the key properties of [(5R)-5-[(1S)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate?
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate has a molecular weight of 256.10 g/mol, XLogP of -2.69, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-[(1S)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 7168051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).