[1-aminoethoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate

C2H10NO10P3 — CID 57267025

IUPAC[1-aminoethoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate
SMILESCC(N)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C2H10NO10P3/c1-2(3)11-15(7,8)13-16(9,10)12-14(4,5)6/h2H,3H2,1H3,(H,7,8)(H,9,10)(H2,4,5,6)
InChIKeyHHSSFNKZDIJTET-UHFFFAOYSA-N
MW301.02 g/mol
LogP-0.37
Rot. Bonds6

About [1-aminoethoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate

[1-aminoethoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate (PubChem CID 57267025) has the molecular formula C2H10NO10P3 and a molecular weight of 301.02 g/mol. Its IUPAC name is [1-aminoethoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[1-aminoethoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate
PubChem CID57267025
Molecular FormulaC2H10NO10P3
Molecular Weight301.02 g/mol
Exact Mass300.95
IUPAC Name[1-aminoethoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate
SMILESCC(N)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C2H10NO10P3/c1-2(3)11-15(7,8)13-16(9,10)12-14(4,5)6/h2H,3H2,1H3,(H,7,8)(H,9,10)(H2,4,5,6)
InChIKeyHHSSFNKZDIJTET-UHFFFAOYSA-N
XLogP-0.37
TPSA185.84 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.02
LogP ≤ 5-0.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 [1-aminoethoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [1-aminoethoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate (CID 57267025) is [1-aminoethoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [1-aminoethoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [1-aminoethoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate is CC(N)OP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [1-aminoethoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate?
The InChIKey is HHSSFNKZDIJTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H10NO10P3/c1-2(3)11-15(7,8)13-16(9,10)12-14(4,5)6/h2H,3H2,1H3,(H,7,8)(H,9,10)(H2,4,5,6).
What are the key properties of [1-aminoethoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate?
[1-aminoethoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate has a molecular weight of 301.02 g/mol, XLogP of -0.37, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-aminoethoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 57267025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).