(3-hydroperoxy-2-oxopropyl) dihydrogen phosphate

C3H7O7P — CID 91088895

IUPAC(3-hydroperoxy-2-oxopropyl) dihydrogen phosphate
SMILESO=C(COO)COP(=O)(O)O
InChIInChI=1S/C3H7O7P/c4-3(1-9-5)2-10-11(6,7)8/h5H,1-2H2,(H2,6,7,8)
InChIKeyPVOGBXXQYZGDKD-UHFFFAOYSA-N
MW186.06 g/mol
LogP-0.85
Rot. Bonds5

About (3-hydroperoxy-2-oxopropyl) dihydrogen phosphate

(3-hydroperoxy-2-oxopropyl) dihydrogen phosphate (PubChem CID 91088895) has the molecular formula C3H7O7P and a molecular weight of 186.06 g/mol. Its IUPAC name is (3-hydroperoxy-2-oxopropyl) dihydrogen phosphate.

Molecular Properties

Compound Name(3-hydroperoxy-2-oxopropyl) dihydrogen phosphate
PubChem CID91088895
Molecular FormulaC3H7O7P
Molecular Weight186.06 g/mol
Exact Mass185.99
IUPAC Name(3-hydroperoxy-2-oxopropyl) dihydrogen phosphate
SMILESO=C(COO)COP(=O)(O)O
InChIInChI=1S/C3H7O7P/c4-3(1-9-5)2-10-11(6,7)8/h5H,1-2H2,(H2,6,7,8)
InChIKeyPVOGBXXQYZGDKD-UHFFFAOYSA-N
XLogP-0.85
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.06
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hydroperoxy-2-oxopropyl) dihydrogen phosphate?
The IUPAC name of (3-hydroperoxy-2-oxopropyl) dihydrogen phosphate (CID 91088895) is (3-hydroperoxy-2-oxopropyl) dihydrogen phosphate.
What is the SMILES notation for (3-hydroperoxy-2-oxopropyl) dihydrogen phosphate?
The canonical SMILES for (3-hydroperoxy-2-oxopropyl) dihydrogen phosphate is O=C(COO)COP(=O)(O)O.
What is the InChIKey of (3-hydroperoxy-2-oxopropyl) dihydrogen phosphate?
The InChIKey is PVOGBXXQYZGDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7O7P/c4-3(1-9-5)2-10-11(6,7)8/h5H,1-2H2,(H2,6,7,8).
What are the key properties of (3-hydroperoxy-2-oxopropyl) dihydrogen phosphate?
(3-hydroperoxy-2-oxopropyl) dihydrogen phosphate has a molecular weight of 186.06 g/mol, XLogP of -0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroperoxy-2-oxopropyl) dihydrogen phosphate is sourced from PubChem (CID 91088895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).