[(E)-[amino-[2-(dihydroxymethyl)pyrrolidin-1-yl]methylidene]amino]phosphonic acid

C6H14N3O5P — CID 59882589

IUPAC[(E)-[amino-[2-(dihydroxymethyl)pyrrolidin-1-yl]methylidene]amino]phosphonic acid
SMILESN/C(=N\P(=O)(O)O)N1CCCC1C(O)O
InChIInChI=1S/C6H14N3O5P/c7-6(8-15(12,13)14)9-3-1-2-4(9)5(10)11/h4-5,10-11H,1-3H2,(H4,7,8,12,13,14)
InChIKeyUUOJIPKVCUYWLE-UHFFFAOYSA-N
MW239.17 g/mol
LogP-1.83
Rot. Bonds2

About [(E)-[amino-[2-(dihydroxymethyl)pyrrolidin-1-yl]methylidene]amino]phosphonic acid

[(E)-[amino-[2-(dihydroxymethyl)pyrrolidin-1-yl]methylidene]amino]phosphonic acid (PubChem CID 59882589) has the molecular formula C6H14N3O5P and a molecular weight of 239.17 g/mol. Its IUPAC name is [(E)-[amino-[2-(dihydroxymethyl)pyrrolidin-1-yl]methylidene]amino]phosphonic acid.

Molecular Properties

Compound Name[(E)-[amino-[2-(dihydroxymethyl)pyrrolidin-1-yl]methylidene]amino]phosphonic acid
PubChem CID59882589
Molecular FormulaC6H14N3O5P
Molecular Weight239.17 g/mol
Exact Mass239.07
IUPAC Name[(E)-[amino-[2-(dihydroxymethyl)pyrrolidin-1-yl]methylidene]amino]phosphonic acid
SMILESN/C(=N\P(=O)(O)O)N1CCCC1C(O)O
InChIInChI=1S/C6H14N3O5P/c7-6(8-15(12,13)14)9-3-1-2-4(9)5(10)11/h4-5,10-11H,1-3H2,(H4,7,8,12,13,14)
InChIKeyUUOJIPKVCUYWLE-UHFFFAOYSA-N
XLogP-1.83
TPSA139.61 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.17
LogP ≤ 5-1.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(Dihydroxymethyl)pyrrolidine-1-carboximidamide
CID 20660162
[(Z)-[amino-[2-(dihydroxymethyl)pyrrolidin-1-yl]methylidene]amino]phosphonic acid
CID 20660163
[[Amino-[2-(dihydroxymethyl)pyrrolidin-1-yl]methylidene]amino]phosphonic acid
CID 54373051

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-[2-(dihydroxymethyl)pyrrolidin-1-yl]methylidene]amino]phosphonic acid?
The IUPAC name of [(E)-[amino-[2-(dihydroxymethyl)pyrrolidin-1-yl]methylidene]amino]phosphonic acid (CID 59882589) is [(E)-[amino-[2-(dihydroxymethyl)pyrrolidin-1-yl]methylidene]amino]phosphonic acid.
What is the SMILES notation for [(E)-[amino-[2-(dihydroxymethyl)pyrrolidin-1-yl]methylidene]amino]phosphonic acid?
The canonical SMILES for [(E)-[amino-[2-(dihydroxymethyl)pyrrolidin-1-yl]methylidene]amino]phosphonic acid is N/C(=N\P(=O)(O)O)N1CCCC1C(O)O.
What is the InChIKey of [(E)-[amino-[2-(dihydroxymethyl)pyrrolidin-1-yl]methylidene]amino]phosphonic acid?
The InChIKey is UUOJIPKVCUYWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N3O5P/c7-6(8-15(12,13)14)9-3-1-2-4(9)5(10)11/h4-5,10-11H,1-3H2,(H4,7,8,12,13,14).
What are the key properties of [(E)-[amino-[2-(dihydroxymethyl)pyrrolidin-1-yl]methylidene]amino]phosphonic acid?
[(E)-[amino-[2-(dihydroxymethyl)pyrrolidin-1-yl]methylidene]amino]phosphonic acid has a molecular weight of 239.17 g/mol, XLogP of -1.83, 2 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-[2-(dihydroxymethyl)pyrrolidin-1-yl]methylidene]amino]phosphonic acid is sourced from PubChem (CID 59882589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).