[3-hydroxy-2,2-bis(hydroxymethyl)-1-phosphonooxypropyl]phosphonic acid

C5H14O10P2 — CID 54413545

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)-1-phosphonooxypropyl]phosphonic acid
SMILESO=P(O)(O)OC(C(CO)(CO)CO)P(=O)(O)O
InChIInChI=1S/C5H14O10P2/c6-1-5(2-7,3-8)4(16(9,10)11)15-17(12,13)14/h4,6-8H,1-3H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyVVULFOBOCIZBQD-UHFFFAOYSA-N
MW296.11 g/mol
LogP-2.44
Rot. Bonds7

About [3-hydroxy-2,2-bis(hydroxymethyl)-1-phosphonooxypropyl]phosphonic acid

[3-hydroxy-2,2-bis(hydroxymethyl)-1-phosphonooxypropyl]phosphonic acid (PubChem CID 54413545) has the molecular formula C5H14O10P2 and a molecular weight of 296.11 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)-1-phosphonooxypropyl]phosphonic acid.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)-1-phosphonooxypropyl]phosphonic acid
PubChem CID54413545
Molecular FormulaC5H14O10P2
Molecular Weight296.11 g/mol
Exact Mass296.01
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)-1-phosphonooxypropyl]phosphonic acid
SMILESO=P(O)(O)OC(C(CO)(CO)CO)P(=O)(O)O
InChIInChI=1S/C5H14O10P2/c6-1-5(2-7,3-8)4(16(9,10)11)15-17(12,13)14/h4,6-8H,1-3H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyVVULFOBOCIZBQD-UHFFFAOYSA-N
XLogP-2.44
TPSA184.98 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.11
LogP ≤ 5-2.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-hydroxy-2,2-bis(hydroxymethyl)-1-phosphonooxypropyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)-1-phosphonooxypropyl]phosphonic acid?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)-1-phosphonooxypropyl]phosphonic acid (CID 54413545) is [3-hydroxy-2,2-bis(hydroxymethyl)-1-phosphonooxypropyl]phosphonic acid.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)-1-phosphonooxypropyl]phosphonic acid?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)-1-phosphonooxypropyl]phosphonic acid is O=P(O)(O)OC(C(CO)(CO)CO)P(=O)(O)O.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)-1-phosphonooxypropyl]phosphonic acid?
The InChIKey is VVULFOBOCIZBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14O10P2/c6-1-5(2-7,3-8)4(16(9,10)11)15-17(12,13)14/h4,6-8H,1-3H2,(H2,9,10,11)(H2,12,13,14).
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)-1-phosphonooxypropyl]phosphonic acid?
[3-hydroxy-2,2-bis(hydroxymethyl)-1-phosphonooxypropyl]phosphonic acid has a molecular weight of 296.11 g/mol, XLogP of -2.44, 7 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(hydroxymethyl)-1-phosphonooxypropyl]phosphonic acid is sourced from PubChem (CID 54413545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).