[(2-amino-2-oxoethyl)-(phosphonooxymethyl)amino]methyl dihydrogen phosphate

C4H12N2O9P2 — CID 20776540

IUPAC[(2-amino-2-oxoethyl)-(phosphonooxymethyl)amino]methyl dihydrogen phosphate
SMILESNC(=O)CN(COP(=O)(O)O)COP(=O)(O)O
InChIInChI=1S/C4H12N2O9P2/c5-4(7)1-6(2-14-16(8,9)10)3-15-17(11,12)13/h1-3H2,(H2,5,7)(H2,8,9,10)(H2,11,12,13)
InChIKeyHQIZHQMYEQZVQA-UHFFFAOYSA-N
MW294.09 g/mol
LogP-2.09
Rot. Bonds8

About [(2-amino-2-oxoethyl)-(phosphonooxymethyl)amino]methyl dihydrogen phosphate

[(2-amino-2-oxoethyl)-(phosphonooxymethyl)amino]methyl dihydrogen phosphate (PubChem CID 20776540) has the molecular formula C4H12N2O9P2 and a molecular weight of 294.09 g/mol. Its IUPAC name is [(2-amino-2-oxoethyl)-(phosphonooxymethyl)amino]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2-amino-2-oxoethyl)-(phosphonooxymethyl)amino]methyl dihydrogen phosphate
PubChem CID20776540
Molecular FormulaC4H12N2O9P2
Molecular Weight294.09 g/mol
Exact Mass294.00
IUPAC Name[(2-amino-2-oxoethyl)-(phosphonooxymethyl)amino]methyl dihydrogen phosphate
SMILESNC(=O)CN(COP(=O)(O)O)COP(=O)(O)O
InChIInChI=1S/C4H12N2O9P2/c5-4(7)1-6(2-14-16(8,9)10)3-15-17(11,12)13/h1-3H2,(H2,5,7)(H2,8,9,10)(H2,11,12,13)
InChIKeyHQIZHQMYEQZVQA-UHFFFAOYSA-N
XLogP-2.09
TPSA179.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.09
LogP ≤ 5-2.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 [(2-amino-2-oxoethyl)-(phosphonooxymethyl)amino]methyl dihydrogen phosphate?
The IUPAC name of [(2-amino-2-oxoethyl)-(phosphonooxymethyl)amino]methyl dihydrogen phosphate (CID 20776540) is [(2-amino-2-oxoethyl)-(phosphonooxymethyl)amino]methyl dihydrogen phosphate.
What is the SMILES notation for [(2-amino-2-oxoethyl)-(phosphonooxymethyl)amino]methyl dihydrogen phosphate?
The canonical SMILES for [(2-amino-2-oxoethyl)-(phosphonooxymethyl)amino]methyl dihydrogen phosphate is NC(=O)CN(COP(=O)(O)O)COP(=O)(O)O.
What is the InChIKey of [(2-amino-2-oxoethyl)-(phosphonooxymethyl)amino]methyl dihydrogen phosphate?
The InChIKey is HQIZHQMYEQZVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2O9P2/c5-4(7)1-6(2-14-16(8,9)10)3-15-17(11,12)13/h1-3H2,(H2,5,7)(H2,8,9,10)(H2,11,12,13).
What are the key properties of [(2-amino-2-oxoethyl)-(phosphonooxymethyl)amino]methyl dihydrogen phosphate?
[(2-amino-2-oxoethyl)-(phosphonooxymethyl)amino]methyl dihydrogen phosphate has a molecular weight of 294.09 g/mol, XLogP of -2.09, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-amino-2-oxoethyl)-(phosphonooxymethyl)amino]methyl dihydrogen phosphate is sourced from PubChem (CID 20776540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).