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

C12H21O9P — CID 71261996

IUPAC[(1S)-2-hydroxy-1-[(2R)-5-oxo-3,4-dipropoxy-2H-furan-2-yl]ethyl] dihydrogen phosphate
SMILESCCCOC1=C(OCCC)[C@@H]([C@H](CO)OP(=O)(O)O)OC1=O
InChIInChI=1S/C12H21O9P/c1-3-5-18-10-9(8(7-13)21-22(15,16)17)20-12(14)11(10)19-6-4-2/h8-9,13H,3-7H2,1-2H3,(H2,15,16,17)/t8-,9+/m0/s1
InChIKeyDIYZCCUCTNHLLR-DTWKUNHWSA-N
MW340.27 g/mol
LogP0.45
Rot. Bonds10

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

[(1S)-2-hydroxy-1-[(2R)-5-oxo-3,4-dipropoxy-2H-furan-2-yl]ethyl] dihydrogen phosphate (PubChem CID 71261996) has the molecular formula C12H21O9P and a molecular weight of 340.27 g/mol. Its IUPAC name is [(1S)-2-hydroxy-1-[(2R)-5-oxo-3,4-dipropoxy-2H-furan-2-yl]ethyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1S)-2-hydroxy-1-[(2R)-5-oxo-3,4-dipropoxy-2H-furan-2-yl]ethyl] dihydrogen phosphate
PubChem CID71261996
Molecular FormulaC12H21O9P
Molecular Weight340.27 g/mol
Exact Mass340.09
IUPAC Name[(1S)-2-hydroxy-1-[(2R)-5-oxo-3,4-dipropoxy-2H-furan-2-yl]ethyl] dihydrogen phosphate
SMILESCCCOC1=C(OCCC)[C@@H]([C@H](CO)OP(=O)(O)O)OC1=O
InChIInChI=1S/C12H21O9P/c1-3-5-18-10-9(8(7-13)21-22(15,16)17)20-12(14)11(10)19-6-4-2/h8-9,13H,3-7H2,1-2H3,(H2,15,16,17)/t8-,9+/m0/s1
InChIKeyDIYZCCUCTNHLLR-DTWKUNHWSA-N
XLogP0.45
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 50.45
H-Bond Donors ≤ 53
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 [(1S)-2-hydroxy-1-[(2R)-5-oxo-3,4-dipropoxy-2H-furan-2-yl]ethyl] dihydrogen phosphate?
The IUPAC name of [(1S)-2-hydroxy-1-[(2R)-5-oxo-3,4-dipropoxy-2H-furan-2-yl]ethyl] dihydrogen phosphate (CID 71261996) is [(1S)-2-hydroxy-1-[(2R)-5-oxo-3,4-dipropoxy-2H-furan-2-yl]ethyl] dihydrogen phosphate.
What is the SMILES notation for [(1S)-2-hydroxy-1-[(2R)-5-oxo-3,4-dipropoxy-2H-furan-2-yl]ethyl] dihydrogen phosphate?
The canonical SMILES for [(1S)-2-hydroxy-1-[(2R)-5-oxo-3,4-dipropoxy-2H-furan-2-yl]ethyl] dihydrogen phosphate is CCCOC1=C(OCCC)[C@@H]([C@H](CO)OP(=O)(O)O)OC1=O.
What is the InChIKey of [(1S)-2-hydroxy-1-[(2R)-5-oxo-3,4-dipropoxy-2H-furan-2-yl]ethyl] dihydrogen phosphate?
The InChIKey is DIYZCCUCTNHLLR-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H21O9P/c1-3-5-18-10-9(8(7-13)21-22(15,16)17)20-12(14)11(10)19-6-4-2/h8-9,13H,3-7H2,1-2H3,(H2,15,16,17)/t8-,9+/m0/s1.
What are the key properties of [(1S)-2-hydroxy-1-[(2R)-5-oxo-3,4-dipropoxy-2H-furan-2-yl]ethyl] dihydrogen phosphate?
[(1S)-2-hydroxy-1-[(2R)-5-oxo-3,4-dipropoxy-2H-furan-2-yl]ethyl] dihydrogen phosphate has a molecular weight of 340.27 g/mol, XLogP of 0.45, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-hydroxy-1-[(2R)-5-oxo-3,4-dipropoxy-2H-furan-2-yl]ethyl] dihydrogen phosphate is sourced from PubChem (CID 71261996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).