phosphono pyridin-2-ylmethyl hydrogen phosphate

C6H9NO7P2 — CID 46236743

IUPACphosphono pyridin-2-ylmethyl hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OCc1ccccn1
InChIInChI=1S/C6H9NO7P2/c8-15(9,10)14-16(11,12)13-5-6-3-1-2-4-7-6/h1-4H,5H2,(H,11,12)(H2,8,9,10)
InChIKeyOARUJIDCMHXHER-UHFFFAOYSA-N
MW269.09 g/mol
LogP0.81
Rot. Bonds5

About phosphono pyridin-2-ylmethyl hydrogen phosphate

phosphono pyridin-2-ylmethyl hydrogen phosphate (PubChem CID 46236743) has the molecular formula C6H9NO7P2 and a molecular weight of 269.09 g/mol. Its IUPAC name is phosphono pyridin-2-ylmethyl hydrogen phosphate.

Molecular Properties

Compound Namephosphono pyridin-2-ylmethyl hydrogen phosphate
PubChem CID46236743
Molecular FormulaC6H9NO7P2
Molecular Weight269.09 g/mol
Exact Mass268.99
IUPAC Namephosphono pyridin-2-ylmethyl hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OCc1ccccn1
InChIInChI=1S/C6H9NO7P2/c8-15(9,10)14-16(11,12)13-5-6-3-1-2-4-7-6/h1-4H,5H2,(H,11,12)(H2,8,9,10)
InChIKeyOARUJIDCMHXHER-UHFFFAOYSA-N
XLogP0.81
TPSA126.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.09
LogP ≤ 50.81
H-Bond Donors ≤ 53
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 phosphono pyridin-2-ylmethyl hydrogen phosphate?
The IUPAC name of phosphono pyridin-2-ylmethyl hydrogen phosphate (CID 46236743) is phosphono pyridin-2-ylmethyl hydrogen phosphate.
What is the SMILES notation for phosphono pyridin-2-ylmethyl hydrogen phosphate?
The canonical SMILES for phosphono pyridin-2-ylmethyl hydrogen phosphate is O=P(O)(O)OP(=O)(O)OCc1ccccn1.
What is the InChIKey of phosphono pyridin-2-ylmethyl hydrogen phosphate?
The InChIKey is OARUJIDCMHXHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO7P2/c8-15(9,10)14-16(11,12)13-5-6-3-1-2-4-7-6/h1-4H,5H2,(H,11,12)(H2,8,9,10).
What are the key properties of phosphono pyridin-2-ylmethyl hydrogen phosphate?
phosphono pyridin-2-ylmethyl hydrogen phosphate has a molecular weight of 269.09 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono pyridin-2-ylmethyl hydrogen phosphate is sourced from PubChem (CID 46236743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).