[(tert-butylamino)-[hydroxy(oxo)phosphaniumyl]oxymethoxy]-hydroxy-oxophosphanium

C5H13NO6P2+2 — CID 172813391

IUPAC[(tert-butylamino)-[hydroxy(oxo)phosphaniumyl]oxymethoxy]-hydroxy-oxophosphanium
SMILESCC(C)(C)NC(O[P+](=O)O)O[P+](=O)O
InChIInChI=1S/C5H11NO6P2/c1-5(2,3)6-4(11-13(7)8)12-14(9)10/h4,6H,1-3H3/p+2
InChIKeyPLYKGDIFFXCLEG-UHFFFAOYSA-P
MW245.11 g/mol
LogP0.99
Rot. Bonds5

About [(tert-butylamino)-[hydroxy(oxo)phosphaniumyl]oxymethoxy]-hydroxy-oxophosphanium

[(tert-butylamino)-[hydroxy(oxo)phosphaniumyl]oxymethoxy]-hydroxy-oxophosphanium (PubChem CID 172813391) has the molecular formula C5H13NO6P2+2 and a molecular weight of 245.11 g/mol. Its IUPAC name is [(tert-butylamino)-[hydroxy(oxo)phosphaniumyl]oxymethoxy]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(tert-butylamino)-[hydroxy(oxo)phosphaniumyl]oxymethoxy]-hydroxy-oxophosphanium
PubChem CID172813391
Molecular FormulaC5H13NO6P2+2
Molecular Weight245.11 g/mol
Exact Mass245.02
IUPAC Name[(tert-butylamino)-[hydroxy(oxo)phosphaniumyl]oxymethoxy]-hydroxy-oxophosphanium
SMILESCC(C)(C)NC(O[P+](=O)O)O[P+](=O)O
InChIInChI=1S/C5H11NO6P2/c1-5(2,3)6-4(11-13(7)8)12-14(9)10/h4,6H,1-3H3/p+2
InChIKeyPLYKGDIFFXCLEG-UHFFFAOYSA-P
XLogP0.99
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.11
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 [(tert-butylamino)-[hydroxy(oxo)phosphaniumyl]oxymethoxy]-hydroxy-oxophosphanium?
The IUPAC name of [(tert-butylamino)-[hydroxy(oxo)phosphaniumyl]oxymethoxy]-hydroxy-oxophosphanium (CID 172813391) is [(tert-butylamino)-[hydroxy(oxo)phosphaniumyl]oxymethoxy]-hydroxy-oxophosphanium.
What is the SMILES notation for [(tert-butylamino)-[hydroxy(oxo)phosphaniumyl]oxymethoxy]-hydroxy-oxophosphanium?
The canonical SMILES for [(tert-butylamino)-[hydroxy(oxo)phosphaniumyl]oxymethoxy]-hydroxy-oxophosphanium is CC(C)(C)NC(O[P+](=O)O)O[P+](=O)O.
What is the InChIKey of [(tert-butylamino)-[hydroxy(oxo)phosphaniumyl]oxymethoxy]-hydroxy-oxophosphanium?
The InChIKey is PLYKGDIFFXCLEG-UHFFFAOYSA-P. The full InChI is InChI=1S/C5H11NO6P2/c1-5(2,3)6-4(11-13(7)8)12-14(9)10/h4,6H,1-3H3/p+2.
What are the key properties of [(tert-butylamino)-[hydroxy(oxo)phosphaniumyl]oxymethoxy]-hydroxy-oxophosphanium?
[(tert-butylamino)-[hydroxy(oxo)phosphaniumyl]oxymethoxy]-hydroxy-oxophosphanium has a molecular weight of 245.11 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(tert-butylamino)-[hydroxy(oxo)phosphaniumyl]oxymethoxy]-hydroxy-oxophosphanium is sourced from PubChem (CID 172813391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).