[hydroxy-(3-hydroxy-2-oxopropoxy)phosphoryl] phosphono hydrogen phosphate

C3H9O12P3 — CID 88683783

IUPAC[hydroxy-(3-hydroxy-2-oxopropoxy)phosphoryl] phosphono hydrogen phosphate
SMILESO=C(CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C3H9O12P3/c4-1-3(5)2-13-17(9,10)15-18(11,12)14-16(6,7)8/h4H,1-2H2,(H,9,10)(H,11,12)(H2,6,7,8)
InChIKeyWPWDSXKTVIKOFX-UHFFFAOYSA-N
MW330.02 g/mol
LogP-1.11
Rot. Bonds8

About [hydroxy-(3-hydroxy-2-oxopropoxy)phosphoryl] phosphono hydrogen phosphate

[hydroxy-(3-hydroxy-2-oxopropoxy)phosphoryl] phosphono hydrogen phosphate (PubChem CID 88683783) has the molecular formula C3H9O12P3 and a molecular weight of 330.02 g/mol. Its IUPAC name is [hydroxy-(3-hydroxy-2-oxopropoxy)phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy-(3-hydroxy-2-oxopropoxy)phosphoryl] phosphono hydrogen phosphate
PubChem CID88683783
Molecular FormulaC3H9O12P3
Molecular Weight330.02 g/mol
Exact Mass329.93
IUPAC Name[hydroxy-(3-hydroxy-2-oxopropoxy)phosphoryl] phosphono hydrogen phosphate
SMILESO=C(CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C3H9O12P3/c4-1-3(5)2-13-17(9,10)15-18(11,12)14-16(6,7)8/h4H,1-2H2,(H,9,10)(H,11,12)(H2,6,7,8)
InChIKeyWPWDSXKTVIKOFX-UHFFFAOYSA-N
XLogP-1.11
TPSA197.12 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.02
LogP ≤ 5-1.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [hydroxy-(3-hydroxy-2-oxopropoxy)phosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [hydroxy-(3-hydroxy-2-oxopropoxy)phosphoryl] phosphono hydrogen phosphate (CID 88683783) is [hydroxy-(3-hydroxy-2-oxopropoxy)phosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [hydroxy-(3-hydroxy-2-oxopropoxy)phosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [hydroxy-(3-hydroxy-2-oxopropoxy)phosphoryl] phosphono hydrogen phosphate is O=C(CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [hydroxy-(3-hydroxy-2-oxopropoxy)phosphoryl] phosphono hydrogen phosphate?
The InChIKey is WPWDSXKTVIKOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9O12P3/c4-1-3(5)2-13-17(9,10)15-18(11,12)14-16(6,7)8/h4H,1-2H2,(H,9,10)(H,11,12)(H2,6,7,8).
What are the key properties of [hydroxy-(3-hydroxy-2-oxopropoxy)phosphoryl] phosphono hydrogen phosphate?
[hydroxy-(3-hydroxy-2-oxopropoxy)phosphoryl] phosphono hydrogen phosphate has a molecular weight of 330.02 g/mol, XLogP of -1.11, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-(3-hydroxy-2-oxopropoxy)phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 88683783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).