(2-oxo-1-phosphonooxypropyl) phosphono hydrogen phosphate

C3H9O12P3 — CID 88664768

IUPAC(2-oxo-1-phosphonooxypropyl) phosphono hydrogen phosphate
SMILESCC(=O)C(OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C3H9O12P3/c1-2(4)3(13-16(5,6)7)14-18(11,12)15-17(8,9)10/h3H,1H3,(H,11,12)(H2,5,6,7)(H2,8,9,10)
InChIKeyKSDBQKPSATZKHS-UHFFFAOYSA-N
MW330.02 g/mol
LogP-0.76
Rot. Bonds7

About (2-oxo-1-phosphonooxypropyl) phosphono hydrogen phosphate

(2-oxo-1-phosphonooxypropyl) phosphono hydrogen phosphate (PubChem CID 88664768) has the molecular formula C3H9O12P3 and a molecular weight of 330.02 g/mol. Its IUPAC name is (2-oxo-1-phosphonooxypropyl) phosphono hydrogen phosphate.

Molecular Properties

Compound Name(2-oxo-1-phosphonooxypropyl) phosphono hydrogen phosphate
PubChem CID88664768
Molecular FormulaC3H9O12P3
Molecular Weight330.02 g/mol
Exact Mass329.93
IUPAC Name(2-oxo-1-phosphonooxypropyl) phosphono hydrogen phosphate
SMILESCC(=O)C(OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C3H9O12P3/c1-2(4)3(13-16(5,6)7)14-18(11,12)15-17(8,9)10/h3H,1H3,(H,11,12)(H2,5,6,7)(H2,8,9,10)
InChIKeyKSDBQKPSATZKHS-UHFFFAOYSA-N
XLogP-0.76
TPSA197.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.02
LogP ≤ 5-0.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-1-phosphonooxypropyl) phosphono hydrogen phosphate?
The IUPAC name of (2-oxo-1-phosphonooxypropyl) phosphono hydrogen phosphate (CID 88664768) is (2-oxo-1-phosphonooxypropyl) phosphono hydrogen phosphate.
What is the SMILES notation for (2-oxo-1-phosphonooxypropyl) phosphono hydrogen phosphate?
The canonical SMILES for (2-oxo-1-phosphonooxypropyl) phosphono hydrogen phosphate is CC(=O)C(OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of (2-oxo-1-phosphonooxypropyl) phosphono hydrogen phosphate?
The InChIKey is KSDBQKPSATZKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9O12P3/c1-2(4)3(13-16(5,6)7)14-18(11,12)15-17(8,9)10/h3H,1H3,(H,11,12)(H2,5,6,7)(H2,8,9,10).
What are the key properties of (2-oxo-1-phosphonooxypropyl) phosphono hydrogen phosphate?
(2-oxo-1-phosphonooxypropyl) phosphono hydrogen phosphate has a molecular weight of 330.02 g/mol, XLogP of -0.76, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1-phosphonooxypropyl) phosphono hydrogen phosphate is sourced from PubChem (CID 88664768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).