(3-hydroxy-2-oxopropyl) phosphono hydrogen phosphate

C3H8O9P2 — CID 57116248

IUPAC(3-hydroxy-2-oxopropyl) phosphono hydrogen phosphate
SMILESO=C(CO)COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C3H8O9P2/c4-1-3(5)2-11-14(9,10)12-13(6,7)8/h4H,1-2H2,(H,9,10)(H2,6,7,8)
InChIKeyQWCPSYKLLYIFPN-UHFFFAOYSA-N
MW250.04 g/mol
LogP-1.23
Rot. Bonds6

About (3-hydroxy-2-oxopropyl) phosphono hydrogen phosphate

(3-hydroxy-2-oxopropyl) phosphono hydrogen phosphate (PubChem CID 57116248) has the molecular formula C3H8O9P2 and a molecular weight of 250.04 g/mol. Its IUPAC name is (3-hydroxy-2-oxopropyl) phosphono hydrogen phosphate.

Molecular Properties

Compound Name(3-hydroxy-2-oxopropyl) phosphono hydrogen phosphate
PubChem CID57116248
Molecular FormulaC3H8O9P2
Molecular Weight250.04 g/mol
Exact Mass249.96
IUPAC Name(3-hydroxy-2-oxopropyl) phosphono hydrogen phosphate
SMILESO=C(CO)COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C3H8O9P2/c4-1-3(5)2-11-14(9,10)12-13(6,7)8/h4H,1-2H2,(H,9,10)(H2,6,7,8)
InChIKeyQWCPSYKLLYIFPN-UHFFFAOYSA-N
XLogP-1.23
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.04
LogP ≤ 5-1.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-oxopropyl) phosphono hydrogen phosphate?
The IUPAC name of (3-hydroxy-2-oxopropyl) phosphono hydrogen phosphate (CID 57116248) is (3-hydroxy-2-oxopropyl) phosphono hydrogen phosphate.
What is the SMILES notation for (3-hydroxy-2-oxopropyl) phosphono hydrogen phosphate?
The canonical SMILES for (3-hydroxy-2-oxopropyl) phosphono hydrogen phosphate is O=C(CO)COP(=O)(O)OP(=O)(O)O.
What is the InChIKey of (3-hydroxy-2-oxopropyl) phosphono hydrogen phosphate?
The InChIKey is QWCPSYKLLYIFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O9P2/c4-1-3(5)2-11-14(9,10)12-13(6,7)8/h4H,1-2H2,(H,9,10)(H2,6,7,8).
What are the key properties of (3-hydroxy-2-oxopropyl) phosphono hydrogen phosphate?
(3-hydroxy-2-oxopropyl) phosphono hydrogen phosphate has a molecular weight of 250.04 g/mol, XLogP of -1.23, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-oxopropyl) phosphono hydrogen phosphate is sourced from PubChem (CID 57116248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).