[1-[[bis(1,2-diaminoethyl)amino]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid

C6H21N5O7P2 — CID 123319908

IUPAC[1-[[bis(1,2-diaminoethyl)amino]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid
SMILESCC(O)(P(=O)(O)O)P(=O)(O)ON(C(N)CN)C(N)CN
InChIInChI=1S/C6H21N5O7P2/c1-6(12,19(13,14)15)20(16,17)18-11(4(9)2-7)5(10)3-8/h4-5,12H,2-3,7-10H2,1H3,(H,16,17)(H2,13,14,15)
InChIKeyQIPRDTKCAJEIFG-UHFFFAOYSA-N
MW337.21 g/mol
LogP-3.26
Rot. Bonds8

About [1-[[bis(1,2-diaminoethyl)amino]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid

[1-[[bis(1,2-diaminoethyl)amino]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid (PubChem CID 123319908) has the molecular formula C6H21N5O7P2 and a molecular weight of 337.21 g/mol. Its IUPAC name is [1-[[bis(1,2-diaminoethyl)amino]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid.

Molecular Properties

Compound Name[1-[[bis(1,2-diaminoethyl)amino]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid
PubChem CID123319908
Molecular FormulaC6H21N5O7P2
Molecular Weight337.21 g/mol
Exact Mass337.09
IUPAC Name[1-[[bis(1,2-diaminoethyl)amino]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid
SMILESCC(O)(P(=O)(O)O)P(=O)(O)ON(C(N)CN)C(N)CN
InChIInChI=1S/C6H21N5O7P2/c1-6(12,19(13,14)15)20(16,17)18-11(4(9)2-7)5(10)3-8/h4-5,12H,2-3,7-10H2,1H3,(H,16,17)(H2,13,14,15)
InChIKeyQIPRDTKCAJEIFG-UHFFFAOYSA-N
XLogP-3.26
TPSA231.61 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.21
LogP ≤ 5-3.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[1-hydroxy-1-[hydroxy(propan-2-yloxy)phosphoryl]ethyl]phosphonic acid
CID 54028975
trisodium;hydride;(1-hydroxy-1-phosphonoethyl)phosphonic acid
CID 173043131
[1-hydroxy-1-[hydroxy(2-hydroxypropoxy)phosphoryl]ethyl]-(2-hydroxypropoxy)phosphinic acid
CID 101034790
hydroxy(oxo)phosphanium;(1-hydroxy-1-phosphonoethyl)phosphonic acid
CID 173143710
dihydroxy(oxo)phosphanium;(1-hydroxy-1-phosphonoethyl)phosphonic acid
CID 88726549
butyl(1,2-diaminoethoxy)phosphinic acid
CID 174844964
1-amino-1-dimethoxyphosphoryl-2-methylpropan-2-ol
CID 175019166
dipotassium;(1-hydroxy-1-phosphonatoethyl)phosphonic acid
CID 71435964
disodium;3,4-diaminobutane-2,2-diol;hydride
CID 173241441
2-[hydroxy(3-hydroxypentan-3-yl)phosphoryl]oxybutan-2-ylphosphonic acid
CID 123971949
ditert-butyl 2-amino-2-(1,2-diaminoethyl)propanedioate
CID 22991096
[3-amino-1-hydroxy-1-[hydroxy(methoxy)phosphoryl]propyl]phosphonic acid
CID 139914990

Frequently Asked Questions

What is the IUPAC name of [1-[[bis(1,2-diaminoethyl)amino]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid?
The IUPAC name of [1-[[bis(1,2-diaminoethyl)amino]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid (CID 123319908) is [1-[[bis(1,2-diaminoethyl)amino]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid.
What is the SMILES notation for [1-[[bis(1,2-diaminoethyl)amino]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid?
The canonical SMILES for [1-[[bis(1,2-diaminoethyl)amino]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid is CC(O)(P(=O)(O)O)P(=O)(O)ON(C(N)CN)C(N)CN.
What is the InChIKey of [1-[[bis(1,2-diaminoethyl)amino]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid?
The InChIKey is QIPRDTKCAJEIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H21N5O7P2/c1-6(12,19(13,14)15)20(16,17)18-11(4(9)2-7)5(10)3-8/h4-5,12H,2-3,7-10H2,1H3,(H,16,17)(H2,13,14,15).
What are the key properties of [1-[[bis(1,2-diaminoethyl)amino]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid?
[1-[[bis(1,2-diaminoethyl)amino]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid has a molecular weight of 337.21 g/mol, XLogP of -3.26, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[bis(1,2-diaminoethyl)amino]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid is sourced from PubChem (CID 123319908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).