[bis(2-azido-2-oxoethyl)amino]methylphosphonic acid

C5H8N7O5P — CID 142769230

IUPAC[bis(2-azido-2-oxoethyl)amino]methylphosphonic acid
SMILES[N-]=[N+]=NC(=O)CN(CC(=O)N=[N+]=[N-])CP(=O)(O)O
InChIInChI=1S/C5H8N7O5P/c6-10-8-4(13)1-12(3-18(15,16)17)2-5(14)9-11-7/h1-3H2,(H2,15,16,17)
InChIKeyHEBJSWQMRCBJSK-UHFFFAOYSA-N
MW277.14 g/mol
LogP0.10
Rot. Bonds6

About [bis(2-azido-2-oxoethyl)amino]methylphosphonic acid

[bis(2-azido-2-oxoethyl)amino]methylphosphonic acid (PubChem CID 142769230) has the molecular formula C5H8N7O5P and a molecular weight of 277.14 g/mol. Its IUPAC name is [bis(2-azido-2-oxoethyl)amino]methylphosphonic acid.

Molecular Properties

Compound Name[bis(2-azido-2-oxoethyl)amino]methylphosphonic acid
PubChem CID142769230
Molecular FormulaC5H8N7O5P
Molecular Weight277.14 g/mol
Exact Mass277.03
IUPAC Name[bis(2-azido-2-oxoethyl)amino]methylphosphonic acid
SMILES[N-]=[N+]=NC(=O)CN(CC(=O)N=[N+]=[N-])CP(=O)(O)O
InChIInChI=1S/C5H8N7O5P/c6-10-8-4(13)1-12(3-18(15,16)17)2-5(14)9-11-7/h1-3H2,(H2,15,16,17)
InChIKeyHEBJSWQMRCBJSK-UHFFFAOYSA-N
XLogP0.10
TPSA192.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.14
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[carboxymethyl(phosphonomethyl)amino]acetic acid;iron(2+)
CID 85470348
[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid;gadolinium-153
CID 11758054
[2-[bis(phosphonomethyl)amino]ethyl-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 10351468
[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid;iron(2+)
CID 85470345
2-[2-(2-methoxyethoxy)ethoxy]acetyl azide
CID 71406547
[(3,3-dimethyl-2-oxobutyl)-(phosphonomethyl)amino]methylphosphonic acid
CID 58554643
potassium [2-[bis(phosphonomethyl)amino]ethyl-[2-[2-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 119057739
[2-[bis[2-[bis(phosphonomethyl)amino]ethyl]amino]ethyl-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 131954736
potassium [bis[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 119057732
CID 131887973
CID 131887973
2-diethoxyphosphorylacetyl azide
CID 59835448
[12-[bis(phosphonomethyl)amino]dodecyl-(phosphonomethyl)amino]methylphosphonic acid
CID 50906180

Frequently Asked Questions

What is the IUPAC name of [bis(2-azido-2-oxoethyl)amino]methylphosphonic acid?
The IUPAC name of [bis(2-azido-2-oxoethyl)amino]methylphosphonic acid (CID 142769230) is [bis(2-azido-2-oxoethyl)amino]methylphosphonic acid.
What is the SMILES notation for [bis(2-azido-2-oxoethyl)amino]methylphosphonic acid?
The canonical SMILES for [bis(2-azido-2-oxoethyl)amino]methylphosphonic acid is [N-]=[N+]=NC(=O)CN(CC(=O)N=[N+]=[N-])CP(=O)(O)O.
What is the InChIKey of [bis(2-azido-2-oxoethyl)amino]methylphosphonic acid?
The InChIKey is HEBJSWQMRCBJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N7O5P/c6-10-8-4(13)1-12(3-18(15,16)17)2-5(14)9-11-7/h1-3H2,(H2,15,16,17).
What are the key properties of [bis(2-azido-2-oxoethyl)amino]methylphosphonic acid?
[bis(2-azido-2-oxoethyl)amino]methylphosphonic acid has a molecular weight of 277.14 g/mol, XLogP of 0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(2-azido-2-oxoethyl)amino]methylphosphonic acid is sourced from PubChem (CID 142769230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).