bis(carbamoylamino)methylphosphonic acid

C3H9N4O5P — CID 88731403

IUPACbis(carbamoylamino)methylphosphonic acid
SMILESNC(=O)NC(NC(N)=O)P(=O)(O)O
InChIInChI=1S/C3H9N4O5P/c4-1(8)6-3(7-2(5)9)13(10,11)12/h3H,(H3,4,6,8)(H3,5,7,9)(H2,10,11,12)
InChIKeyKGHAZXDQFPNMJB-UHFFFAOYSA-N
MW212.10 g/mol
LogP-2.22
Rot. Bonds3

About bis(carbamoylamino)methylphosphonic acid

bis(carbamoylamino)methylphosphonic acid (PubChem CID 88731403) has the molecular formula C3H9N4O5P and a molecular weight of 212.10 g/mol. Its IUPAC name is bis(carbamoylamino)methylphosphonic acid.

Molecular Properties

Compound Namebis(carbamoylamino)methylphosphonic acid
PubChem CID88731403
Molecular FormulaC3H9N4O5P
Molecular Weight212.10 g/mol
Exact Mass212.03
IUPAC Namebis(carbamoylamino)methylphosphonic acid
SMILESNC(=O)NC(NC(N)=O)P(=O)(O)O
InChIInChI=1S/C3H9N4O5P/c4-1(8)6-3(7-2(5)9)13(10,11)12/h3H,(H3,4,6,8)(H3,5,7,9)(H2,10,11,12)
InChIKeyKGHAZXDQFPNMJB-UHFFFAOYSA-N
XLogP-2.22
TPSA167.77 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500212.10
LogP ≤ 5-2.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

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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Related Compounds

dichloromethylurea
CID 23083847
2-(carbamoylamino)-2-chloroacetic acid
CID 171618791
phosphoric acid;sulfanylurea
CID 118224142
[1-(carbamoylamino)-2-ethylhexyl]phosphonic acid
CID 21484023
acetamide;phosphonomethylphosphonic acid
CID 19382971
(2R)-2-(carbamoylamino)-4-[hydroxy(methyl)phosphoryl]butanoic acid
CID 167231881
[1-(carbamoylamino)-2-methylpropyl]urea
CID 22478
(carbamoylamino) dihydrogen phosphate
CID 57166645
fluorophosphonic acid;methylurea
CID 173044631
[(2R)-1-(carbamoylamino)propan-2-yl]urea
CID 3246036
(3S)-4-amino-4-oxo-3-(2-phosphonopropylamino)butanoic acid
CID 21307978
CID 174427848
CID 174427848

Frequently Asked Questions

What is the IUPAC name of bis(carbamoylamino)methylphosphonic acid?
The IUPAC name of bis(carbamoylamino)methylphosphonic acid (CID 88731403) is bis(carbamoylamino)methylphosphonic acid.
What is the SMILES notation for bis(carbamoylamino)methylphosphonic acid?
The canonical SMILES for bis(carbamoylamino)methylphosphonic acid is NC(=O)NC(NC(N)=O)P(=O)(O)O.
What is the InChIKey of bis(carbamoylamino)methylphosphonic acid?
The InChIKey is KGHAZXDQFPNMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9N4O5P/c4-1(8)6-3(7-2(5)9)13(10,11)12/h3H,(H3,4,6,8)(H3,5,7,9)(H2,10,11,12).
What are the key properties of bis(carbamoylamino)methylphosphonic acid?
bis(carbamoylamino)methylphosphonic acid has a molecular weight of 212.10 g/mol, XLogP of -2.22, 3 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbamoylamino)methylphosphonic acid is sourced from PubChem (CID 88731403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).