bis(hydroxymethyl) hydrogen phosphate

C2H7O6P — CID 18504364

IUPACbis(hydroxymethyl) hydrogen phosphate
SMILESO=P(O)(OCO)OCO
InChIInChI=1S/C2H7O6P/c3-1-7-9(5,6)8-2-4/h3-4H,1-2H2,(H,5,6)
InChIKeyBFZLLJNRUNQNRL-UHFFFAOYSA-N
MW158.05 g/mol
LogP-0.98
Rot. Bonds4

About bis(hydroxymethyl) hydrogen phosphate

bis(hydroxymethyl) hydrogen phosphate (PubChem CID 18504364) has the molecular formula C2H7O6P and a molecular weight of 158.05 g/mol. Its IUPAC name is bis(hydroxymethyl) hydrogen phosphate.

Molecular Properties

Compound Namebis(hydroxymethyl) hydrogen phosphate
PubChem CID18504364
Molecular FormulaC2H7O6P
Molecular Weight158.05 g/mol
Exact Mass158.00
IUPAC Namebis(hydroxymethyl) hydrogen phosphate
SMILESO=P(O)(OCO)OCO
InChIInChI=1S/C2H7O6P/c3-1-7-9(5,6)8-2-4/h3-4H,1-2H2,(H,5,6)
InChIKeyBFZLLJNRUNQNRL-UHFFFAOYSA-N
XLogP-0.98
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.05
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-aminoethoxy(hydroxy)phosphoryl] hydroxymethyl hydrogen phosphate
CID 129027526
bis(hydroxymethoxy)phosphoryl bis(hydroxymethyl) phosphate
CID 91170796
guanidine;hydroxymethyl dihydrogen phosphate
CID 87849395
diethyl hydrogen phosphate;phosphoric acid
CID 87753541
copper;diethyl hydrogen phosphate
CID 174593393
bis(2-hydroxyprop-2-enyl) hydrogen phosphate
CID 175059095
CID 54611578
CID 54611578
[hydroperoxy(methyl)phosphoryl]oxymethanol
CID 87159447
diethyl hydrogen phosphate;sulfane
CID 88774651
diethyl hydrogen phosphate;scandium
CID 54607585
hydroxymethyl hydrogen phosphate;methane;propane
CID 159004850
[3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-dihydroxypropyl] hydrogen phosphate
CID 54575234

Frequently Asked Questions

What is the IUPAC name of bis(hydroxymethyl) hydrogen phosphate?
The IUPAC name of bis(hydroxymethyl) hydrogen phosphate (CID 18504364) is bis(hydroxymethyl) hydrogen phosphate.
What is the SMILES notation for bis(hydroxymethyl) hydrogen phosphate?
The canonical SMILES for bis(hydroxymethyl) hydrogen phosphate is O=P(O)(OCO)OCO.
What is the InChIKey of bis(hydroxymethyl) hydrogen phosphate?
The InChIKey is BFZLLJNRUNQNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H7O6P/c3-1-7-9(5,6)8-2-4/h3-4H,1-2H2,(H,5,6).
What are the key properties of bis(hydroxymethyl) hydrogen phosphate?
bis(hydroxymethyl) hydrogen phosphate has a molecular weight of 158.05 g/mol, XLogP of -0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hydroxymethyl) hydrogen phosphate is sourced from PubChem (CID 18504364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).