[3-hydroxy-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate

C5H14O10P2 — CID 54417192

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OCC(CO)(CO)CO
InChIInChI=1S/C5H14O10P2/c6-1-5(2-7,3-8)4-14-17(12,13)15-16(9,10)11/h6-8H,1-4H2,(H,12,13)(H2,9,10,11)
InChIKeyVYGRRCKMMADGBB-UHFFFAOYSA-N
MW296.11 g/mol
LogP-1.82
Rot. Bonds8

About [3-hydroxy-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate (PubChem CID 54417192) has the molecular formula C5H14O10P2 and a molecular weight of 296.11 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate
PubChem CID54417192
Molecular FormulaC5H14O10P2
Molecular Weight296.11 g/mol
Exact Mass296.01
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OCC(CO)(CO)CO
InChIInChI=1S/C5H14O10P2/c6-1-5(2-7,3-8)4-14-17(12,13)15-16(9,10)11/h6-8H,1-4H2,(H,12,13)(H2,9,10,11)
InChIKeyVYGRRCKMMADGBB-UHFFFAOYSA-N
XLogP-1.82
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.11
LogP ≤ 5-1.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-hydroxy-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate with MolForge

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

Launch Full Analysis

Related Compounds

2,2-Dimethyl-1,3-propanediol phosphate
CID 21409654
2-Hydroxy-5,5-bis(hydroxymethyl)-1,3,2-dioxaphosphinane 2-oxide
CID 130124961
Ethane-1,2-diylbis(phosphonic acid)--2,2-bis(hydroxymethyl)propane-1,3-diol (1/1)
CID 6455593
[3-Hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphate
CID 18398370
Pentaerythritol bisphosphorate
CID 21881703
1,3-Propanediol diphosphate
CID 52917881
[3-Hydroxy-2,2-bis(hydroxymethyl)-1-phosphonooxypropyl]phosphonic acid
CID 54413545
Dipentaerythritol phosphate
CID 88186869
Pentaerythritol dichlorophosphate
CID 151981895
2,2-Dimethylpropane-1,3-diol;phosphoric acid
CID 71323687
2,2-Bis(hydroxymethyl)propane-1,3-diol;phosphoric acid
CID 71365604
2,2-Bis(hydroxymethyl)propane-1,3-diol;phosphoric acid
CID 170843369

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate (CID 54417192) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)OCC(CO)(CO)CO.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate?
The InChIKey is VYGRRCKMMADGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14O10P2/c6-1-5(2-7,3-8)4-14-17(12,13)15-16(9,10)11/h6-8H,1-4H2,(H,12,13)(H2,9,10,11).
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate has a molecular weight of 296.11 g/mol, XLogP of -1.82, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate is sourced from PubChem (CID 54417192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).