(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid

C7H11NO7P2 — CID 5245

IUPAC(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid
SMILESO=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O
InChIInChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)
InChIKeyIIDJRNMFWXDHID-UHFFFAOYSA-N
MW283.11 g/mol
LogP-0.37
Rot. Bonds4

About (1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid

(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid (PubChem CID 5245) has the molecular formula C7H11NO7P2 and a molecular weight of 283.11 g/mol. Its IUPAC name is (1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid.

Molecular Properties

Compound Name(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid
PubChem CID5245
Molecular FormulaC7H11NO7P2
Molecular Weight283.11 g/mol
Exact Mass283.00
IUPAC Name(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid
SMILESO=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O
InChIInChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)
InChIKeyIIDJRNMFWXDHID-UHFFFAOYSA-N
XLogP-0.37
TPSA148.18 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.11
LogP ≤ 5-0.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Pyridineacetic acid
CID 108
Risedronate Sodium
CID 4194514
4-Pyridineethanol
CID 72921
NE-58018
CID 405372
Deoxy risedronic acid
CID 10468166
4-Pyridinepropanol
CID 72923
3-Pyridineethanol
CID 80515
2-(2-Methylpyridin-3-yl)ethan-1-ol
CID 268518
NE-58043
CID 406400
Risedronate sodium monohydrate
CID 23709605
NE 58051
CID 128523
3-(2-Hydroxy-2,2-Diphosphonoethyl)-1-Methylpyridinium
CID 9847474

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid?
The IUPAC name of (1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid (CID 5245) is (1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid.
What is the SMILES notation for (1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid?
The canonical SMILES for (1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid is O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O.
What is the InChIKey of (1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid?
The InChIKey is IIDJRNMFWXDHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15).
What are the key properties of (1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid?
(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid has a molecular weight of 283.11 g/mol, XLogP of -0.37, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid is sourced from PubChem (CID 5245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).