[1-hydroxy-1-phosphono-2-(1,2-thiazol-3-yl)ethyl]phosphonic acid

C5H9NO7P2S — CID 139650691

IUPAC[1-hydroxy-1-phosphono-2-(1,2-thiazol-3-yl)ethyl]phosphonic acid
SMILESO=P(O)(O)C(O)(Cc1ccsn1)P(=O)(O)O
InChIInChI=1S/C5H9NO7P2S/c7-5(14(8,9)10,15(11,12)13)3-4-1-2-16-6-4/h1-2,7H,3H2,(H2,8,9,10)(H2,11,12,13)
InChIKeyRPNKNGYJLZNYPD-UHFFFAOYSA-N
MW289.14 g/mol
LogP-0.31
Rot. Bonds4

About [1-hydroxy-1-phosphono-2-(1,2-thiazol-3-yl)ethyl]phosphonic acid

[1-hydroxy-1-phosphono-2-(1,2-thiazol-3-yl)ethyl]phosphonic acid (PubChem CID 139650691) has the molecular formula C5H9NO7P2S and a molecular weight of 289.14 g/mol. Its IUPAC name is [1-hydroxy-1-phosphono-2-(1,2-thiazol-3-yl)ethyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-1-phosphono-2-(1,2-thiazol-3-yl)ethyl]phosphonic acid
PubChem CID139650691
Molecular FormulaC5H9NO7P2S
Molecular Weight289.14 g/mol
Exact Mass288.96
IUPAC Name[1-hydroxy-1-phosphono-2-(1,2-thiazol-3-yl)ethyl]phosphonic acid
SMILESO=P(O)(O)C(O)(Cc1ccsn1)P(=O)(O)O
InChIInChI=1S/C5H9NO7P2S/c7-5(14(8,9)10,15(11,12)13)3-4-1-2-16-6-4/h1-2,7H,3H2,(H2,8,9,10)(H2,11,12,13)
InChIKeyRPNKNGYJLZNYPD-UHFFFAOYSA-N
XLogP-0.31
TPSA148.18 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 5-0.31
H-Bond Donors ≤ 55
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 [1-hydroxy-1-phosphono-2-(1,2-thiazol-3-yl)ethyl]phosphonic acid?
The IUPAC name of [1-hydroxy-1-phosphono-2-(1,2-thiazol-3-yl)ethyl]phosphonic acid (CID 139650691) is [1-hydroxy-1-phosphono-2-(1,2-thiazol-3-yl)ethyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-1-phosphono-2-(1,2-thiazol-3-yl)ethyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-1-phosphono-2-(1,2-thiazol-3-yl)ethyl]phosphonic acid is O=P(O)(O)C(O)(Cc1ccsn1)P(=O)(O)O.
What is the InChIKey of [1-hydroxy-1-phosphono-2-(1,2-thiazol-3-yl)ethyl]phosphonic acid?
The InChIKey is RPNKNGYJLZNYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO7P2S/c7-5(14(8,9)10,15(11,12)13)3-4-1-2-16-6-4/h1-2,7H,3H2,(H2,8,9,10)(H2,11,12,13).
What are the key properties of [1-hydroxy-1-phosphono-2-(1,2-thiazol-3-yl)ethyl]phosphonic acid?
[1-hydroxy-1-phosphono-2-(1,2-thiazol-3-yl)ethyl]phosphonic acid has a molecular weight of 289.14 g/mol, XLogP of -0.31, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-1-phosphono-2-(1,2-thiazol-3-yl)ethyl]phosphonic acid is sourced from PubChem (CID 139650691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).