[hydroxy(oxido)phosphoryl] hydrogen phosphate

H2O7P2-2 — CID 4995

IUPAC[hydroxy(oxido)phosphoryl] hydrogen phosphate
SMILESO=P([O-])(O)OP(=O)([O-])O
InChIInChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-2
InChIKeyXPPKVPWEQAFLFU-UHFFFAOYSA-L
MW175.96 g/mol
LogP-2.08
Rot. Bonds2

About [hydroxy(oxido)phosphoryl] hydrogen phosphate

[hydroxy(oxido)phosphoryl] hydrogen phosphate (PubChem CID 4995) has the molecular formula H2O7P2-2 and a molecular weight of 175.96 g/mol. Its IUPAC name is [hydroxy(oxido)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy(oxido)phosphoryl] hydrogen phosphate
PubChem CID4995
Molecular FormulaH2O7P2-2
Molecular Weight175.96 g/mol
Exact Mass175.93
IUPAC Name[hydroxy(oxido)phosphoryl] hydrogen phosphate
SMILESO=P([O-])(O)OP(=O)([O-])O
InChIInChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-2
InChIKeyXPPKVPWEQAFLFU-UHFFFAOYSA-L
XLogP-2.08
TPSA129.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.96
LogP ≤ 5-2.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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(oxido)phosphoryl] hydrogen phosphate?
The IUPAC name of [hydroxy(oxido)phosphoryl] hydrogen phosphate (CID 4995) is [hydroxy(oxido)phosphoryl] hydrogen phosphate.
What is the SMILES notation for [hydroxy(oxido)phosphoryl] hydrogen phosphate?
The canonical SMILES for [hydroxy(oxido)phosphoryl] hydrogen phosphate is O=P([O-])(O)OP(=O)([O-])O.
What is the InChIKey of [hydroxy(oxido)phosphoryl] hydrogen phosphate?
The InChIKey is XPPKVPWEQAFLFU-UHFFFAOYSA-L. The full InChI is InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-2.
What are the key properties of [hydroxy(oxido)phosphoryl] hydrogen phosphate?
[hydroxy(oxido)phosphoryl] hydrogen phosphate has a molecular weight of 175.96 g/mol, XLogP of -2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy(oxido)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 4995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).