(2-amino-2-phenylethyl) phosphono hydrogen phosphate

C8H13NO7P2 — CID 57009133

IUPAC(2-amino-2-phenylethyl) phosphono hydrogen phosphate
SMILESNC(COP(=O)(O)OP(=O)(O)O)c1ccccc1
InChIInChI=1S/C8H13NO7P2/c9-8(7-4-2-1-3-5-7)6-15-18(13,14)16-17(10,11)12/h1-5,8H,6,9H2,(H,13,14)(H2,10,11,12)
InChIKeyMVXCVJMJFMTFOR-UHFFFAOYSA-N
MW297.14 g/mol
LogP0.91
Rot. Bonds6

About (2-amino-2-phenylethyl) phosphono hydrogen phosphate

(2-amino-2-phenylethyl) phosphono hydrogen phosphate (PubChem CID 57009133) has the molecular formula C8H13NO7P2 and a molecular weight of 297.14 g/mol. Its IUPAC name is (2-amino-2-phenylethyl) phosphono hydrogen phosphate.

Molecular Properties

Compound Name(2-amino-2-phenylethyl) phosphono hydrogen phosphate
PubChem CID57009133
Molecular FormulaC8H13NO7P2
Molecular Weight297.14 g/mol
Exact Mass297.02
IUPAC Name(2-amino-2-phenylethyl) phosphono hydrogen phosphate
SMILESNC(COP(=O)(O)OP(=O)(O)O)c1ccccc1
InChIInChI=1S/C8H13NO7P2/c9-8(7-4-2-1-3-5-7)6-15-18(13,14)16-17(10,11)12/h1-5,8H,6,9H2,(H,13,14)(H2,10,11,12)
InChIKeyMVXCVJMJFMTFOR-UHFFFAOYSA-N
XLogP0.91
TPSA139.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.14
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-phenylethyl) phosphono hydrogen phosphate?
The IUPAC name of (2-amino-2-phenylethyl) phosphono hydrogen phosphate (CID 57009133) is (2-amino-2-phenylethyl) phosphono hydrogen phosphate.
What is the SMILES notation for (2-amino-2-phenylethyl) phosphono hydrogen phosphate?
The canonical SMILES for (2-amino-2-phenylethyl) phosphono hydrogen phosphate is NC(COP(=O)(O)OP(=O)(O)O)c1ccccc1.
What is the InChIKey of (2-amino-2-phenylethyl) phosphono hydrogen phosphate?
The InChIKey is MVXCVJMJFMTFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO7P2/c9-8(7-4-2-1-3-5-7)6-15-18(13,14)16-17(10,11)12/h1-5,8H,6,9H2,(H,13,14)(H2,10,11,12).
What are the key properties of (2-amino-2-phenylethyl) phosphono hydrogen phosphate?
(2-amino-2-phenylethyl) phosphono hydrogen phosphate has a molecular weight of 297.14 g/mol, XLogP of 0.91, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-phenylethyl) phosphono hydrogen phosphate is sourced from PubChem (CID 57009133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).