[1-hydroperoxyethenyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate

C4H11NO10P2 — CID 20776498

IUPAC[1-hydroperoxyethenyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate
SMILESC=C(OO)N(COP(=O)(O)O)COP(=O)(O)O
InChIInChI=1S/C4H11NO10P2/c1-4(15-6)5(2-13-16(7,8)9)3-14-17(10,11)12/h6H,1-3H2,(H2,7,8,9)(H2,10,11,12)
InChIKeyWFWJJZDVIMUWRA-UHFFFAOYSA-N
MW295.08 g/mol
LogP-0.62
Rot. Bonds8

About [1-hydroperoxyethenyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate

[1-hydroperoxyethenyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate (PubChem CID 20776498) has the molecular formula C4H11NO10P2 and a molecular weight of 295.08 g/mol. Its IUPAC name is [1-hydroperoxyethenyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[1-hydroperoxyethenyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate
PubChem CID20776498
Molecular FormulaC4H11NO10P2
Molecular Weight295.08 g/mol
Exact Mass294.99
IUPAC Name[1-hydroperoxyethenyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate
SMILESC=C(OO)N(COP(=O)(O)O)COP(=O)(O)O
InChIInChI=1S/C4H11NO10P2/c1-4(15-6)5(2-13-16(7,8)9)3-14-17(10,11)12/h6H,1-3H2,(H2,7,8,9)(H2,10,11,12)
InChIKeyWFWJJZDVIMUWRA-UHFFFAOYSA-N
XLogP-0.62
TPSA166.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.08
LogP ≤ 5-0.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-hydroperoxyethenyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate?
The IUPAC name of [1-hydroperoxyethenyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate (CID 20776498) is [1-hydroperoxyethenyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate.
What is the SMILES notation for [1-hydroperoxyethenyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate?
The canonical SMILES for [1-hydroperoxyethenyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate is C=C(OO)N(COP(=O)(O)O)COP(=O)(O)O.
What is the InChIKey of [1-hydroperoxyethenyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate?
The InChIKey is WFWJJZDVIMUWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO10P2/c1-4(15-6)5(2-13-16(7,8)9)3-14-17(10,11)12/h6H,1-3H2,(H2,7,8,9)(H2,10,11,12).
What are the key properties of [1-hydroperoxyethenyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate?
[1-hydroperoxyethenyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate has a molecular weight of 295.08 g/mol, XLogP of -0.62, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroperoxyethenyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate is sourced from PubChem (CID 20776498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).