1-[hydroxy(hydroxymethoxy)phosphoryl]ethylphosphonic acid

C3H10O7P2 — CID 175165576

IUPAC1-[hydroxy(hydroxymethoxy)phosphoryl]ethylphosphonic acid
SMILESCC(P(=O)(O)O)P(=O)(O)OCO
InChIInChI=1S/C3H10O7P2/c1-3(11(5,6)7)12(8,9)10-2-4/h3-4H,2H2,1H3,(H,8,9)(H2,5,6,7)
InChIKeyZWPNOJHUCKYAEZ-UHFFFAOYSA-N
MW220.05 g/mol
LogP-0.34
Rot. Bonds4

About 1-[hydroxy(hydroxymethoxy)phosphoryl]ethylphosphonic acid

1-[hydroxy(hydroxymethoxy)phosphoryl]ethylphosphonic acid (PubChem CID 175165576) has the molecular formula C3H10O7P2 and a molecular weight of 220.05 g/mol. Its IUPAC name is 1-[hydroxy(hydroxymethoxy)phosphoryl]ethylphosphonic acid.

Molecular Properties

Compound Name1-[hydroxy(hydroxymethoxy)phosphoryl]ethylphosphonic acid
PubChem CID175165576
Molecular FormulaC3H10O7P2
Molecular Weight220.05 g/mol
Exact Mass219.99
IUPAC Name1-[hydroxy(hydroxymethoxy)phosphoryl]ethylphosphonic acid
SMILESCC(P(=O)(O)O)P(=O)(O)OCO
InChIInChI=1S/C3H10O7P2/c1-3(11(5,6)7)12(8,9)10-2-4/h3-4H,2H2,1H3,(H,8,9)(H2,5,6,7)
InChIKeyZWPNOJHUCKYAEZ-UHFFFAOYSA-N
XLogP-0.34
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.05
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

acetic acid;1-[hydroperoxy(hydroxy)phosphoryl]ethylphosphonic acid
CID 174508133
bis(hydroxymethyl) hydrogen phosphate
CID 18504364
[hydroperoxy(methyl)phosphoryl]oxymethanol
CID 87159447
hydroxymethyl hydrogen phosphate;methane;propane
CID 159004850
bis(hydroxymethoxy)phosphoryl bis(hydroxymethyl) phosphate
CID 91170796
hydroxymethoxy-N-propanoylphosphonamidic acid
CID 87902749
guanidine;hydroxymethyl dihydrogen phosphate
CID 87849395
1-aminoethyl(ethoxy)phosphinic acid;hydrochloride
CID 88714482
(2S)-2-[[ethoxy(hydroxy)phosphoryl]amino]propanoic acid
CID 159867621
azane;ethoxyethane;phosphoric acid;propan-2-ol
CID 174578801
1-(ethylamino)ethylphosphonic acid
CID 140998645
hydroxy dihydrogen phosphate;propane-1,2-diol
CID 174923679

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy(hydroxymethoxy)phosphoryl]ethylphosphonic acid?
The IUPAC name of 1-[hydroxy(hydroxymethoxy)phosphoryl]ethylphosphonic acid (CID 175165576) is 1-[hydroxy(hydroxymethoxy)phosphoryl]ethylphosphonic acid.
What is the SMILES notation for 1-[hydroxy(hydroxymethoxy)phosphoryl]ethylphosphonic acid?
The canonical SMILES for 1-[hydroxy(hydroxymethoxy)phosphoryl]ethylphosphonic acid is CC(P(=O)(O)O)P(=O)(O)OCO.
What is the InChIKey of 1-[hydroxy(hydroxymethoxy)phosphoryl]ethylphosphonic acid?
The InChIKey is ZWPNOJHUCKYAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H10O7P2/c1-3(11(5,6)7)12(8,9)10-2-4/h3-4H,2H2,1H3,(H,8,9)(H2,5,6,7).
What are the key properties of 1-[hydroxy(hydroxymethoxy)phosphoryl]ethylphosphonic acid?
1-[hydroxy(hydroxymethoxy)phosphoryl]ethylphosphonic acid has a molecular weight of 220.05 g/mol, XLogP of -0.34, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy(hydroxymethoxy)phosphoryl]ethylphosphonic acid is sourced from PubChem (CID 175165576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).