1-phosphonooxyethyl dihydrogen phosphate

C2H8O8P2 — CID 14930911

IUPAC1-phosphonooxyethyl dihydrogen phosphate
SMILESCC(OP(=O)(O)O)OP(=O)(O)O
InChIInChI=1S/C2H8O8P2/c1-2(9-11(3,4)5)10-12(6,7)8/h2H,1H3,(H2,3,4,5)(H2,6,7,8)
InChIKeyZTHCGKWLCPPTJB-UHFFFAOYSA-N
MW222.03 g/mol
LogP-0.45
Rot. Bonds4

About 1-phosphonooxyethyl dihydrogen phosphate

1-phosphonooxyethyl dihydrogen phosphate (PubChem CID 14930911) has the molecular formula C2H8O8P2 and a molecular weight of 222.03 g/mol. Its IUPAC name is 1-phosphonooxyethyl dihydrogen phosphate.

Molecular Properties

Compound Name1-phosphonooxyethyl dihydrogen phosphate
PubChem CID14930911
Molecular FormulaC2H8O8P2
Molecular Weight222.03 g/mol
Exact Mass221.97
IUPAC Name1-phosphonooxyethyl dihydrogen phosphate
SMILESCC(OP(=O)(O)O)OP(=O)(O)O
InChIInChI=1S/C2H8O8P2/c1-2(9-11(3,4)5)10-12(6,7)8/h2H,1H3,(H2,3,4,5)(H2,6,7,8)
InChIKeyZTHCGKWLCPPTJB-UHFFFAOYSA-N
XLogP-0.45
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.03
LogP ≤ 5-0.45
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

magnesium;hydride;1-phosphonooxyethyl dihydrogen phosphate
CID 175158415
potassium;hydride;propan-2-yl dihydrogen phosphate
CID 173374044
1,1-dihydroxypropan-2-yl dihydrogen phosphate
CID 175328416
1-(2-methylprop-2-enoxy)ethyl dihydrogen phosphate
CID 87968410
hydroxy 1-phosphonooxyethyl hydrogen phosphate;2-methylprop-2-enoic acid
CID 174767976
potassium;2,6-dimethylheptan-4-yl dihydrogen phosphate;hydride
CID 174996934
1-hydroxyethyl dihydrogen phosphate;urea
CID 21118622
1-cyanoethyl dihydrogen phosphate
CID 18179255
[(2S)-1-bromopropan-2-yl] dihydrogen phosphate
CID 174150098
4-methyl-2-phosphonooxypentanoic acid
CID 123780215
dicalcium;hydride;2-phosphonooxypropanoic acid
CID 174241121
4-chlorobutan-2-yl dihydrogen phosphate
CID 150088716

Frequently Asked Questions

What is the IUPAC name of 1-phosphonooxyethyl dihydrogen phosphate?
The IUPAC name of 1-phosphonooxyethyl dihydrogen phosphate (CID 14930911) is 1-phosphonooxyethyl dihydrogen phosphate.
What is the SMILES notation for 1-phosphonooxyethyl dihydrogen phosphate?
The canonical SMILES for 1-phosphonooxyethyl dihydrogen phosphate is CC(OP(=O)(O)O)OP(=O)(O)O.
What is the InChIKey of 1-phosphonooxyethyl dihydrogen phosphate?
The InChIKey is ZTHCGKWLCPPTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H8O8P2/c1-2(9-11(3,4)5)10-12(6,7)8/h2H,1H3,(H2,3,4,5)(H2,6,7,8).
What are the key properties of 1-phosphonooxyethyl dihydrogen phosphate?
1-phosphonooxyethyl dihydrogen phosphate has a molecular weight of 222.03 g/mol, XLogP of -0.45, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phosphonooxyethyl dihydrogen phosphate is sourced from PubChem (CID 14930911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).