[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate

C6H9O9P — CID 130404672

IUPAC[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate
SMILESO=C1OC([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/h2,4,7-9H,1H2,(H2,11,12,13)/t2-,4?/m0/s1
InChIKeyMIJPAVRNWPDMOR-PTLFGRINSA-N
MW256.10 g/mol
LogP-1.86
Rot. Bonds4

About [2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate

[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate (PubChem CID 130404672) has the molecular formula C6H9O9P and a molecular weight of 256.10 g/mol. Its IUPAC name is [2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate
PubChem CID130404672
Molecular FormulaC6H9O9P
Molecular Weight256.10 g/mol
Exact Mass256.00
IUPAC Name[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate
SMILESO=C1OC([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/h2,4,7-9H,1H2,(H2,11,12,13)/t2-,4?/m0/s1
InChIKeyMIJPAVRNWPDMOR-PTLFGRINSA-N
XLogP-1.86
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 5-1.86
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 [2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate?
The IUPAC name of [2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate (CID 130404672) is [2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate.
What is the SMILES notation for [2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate?
The canonical SMILES for [2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate is O=C1OC([C@@H](O)CO)C(O)=C1OP(=O)(O)O.
What is the InChIKey of [2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate?
The InChIKey is MIJPAVRNWPDMOR-PTLFGRINSA-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/h2,4,7-9H,1H2,(H2,11,12,13)/t2-,4?/m0/s1.
What are the key properties of [2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate?
[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate has a molecular weight of 256.10 g/mol, XLogP of -1.86, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate is sourced from PubChem (CID 130404672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).