oxirane;phosphono dihydrogen phosphate

C2H8O8P2 — CID 88636604

IUPACoxirane;phosphono dihydrogen phosphate
SMILESC1CO1.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C2H4O.H4O7P2/c1-2-3-1;1-8(2,3)7-9(4,5)6/h1-2H2;(H2,1,2,3)(H2,4,5,6)
InChIKeyWMDBVPQSSLYGSO-UHFFFAOYSA-N
MW222.03 g/mol
LogP-0.80
Rot. Bonds2

About oxirane;phosphono dihydrogen phosphate

oxirane;phosphono dihydrogen phosphate (PubChem CID 88636604) has the molecular formula C2H8O8P2 and a molecular weight of 222.03 g/mol. Its IUPAC name is oxirane;phosphono dihydrogen phosphate.

Molecular Properties

Compound Nameoxirane;phosphono dihydrogen phosphate
PubChem CID88636604
Molecular FormulaC2H8O8P2
Molecular Weight222.03 g/mol
Exact Mass221.97
IUPAC Nameoxirane;phosphono dihydrogen phosphate
SMILESC1CO1.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C2H4O.H4O7P2/c1-2-3-1;1-8(2,3)7-9(4,5)6/h1-2H2;(H2,1,2,3)(H2,4,5,6)
InChIKeyWMDBVPQSSLYGSO-UHFFFAOYSA-N
XLogP-0.80
TPSA136.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.03
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxirane;phosphono dihydrogen phosphate?
The IUPAC name of oxirane;phosphono dihydrogen phosphate (CID 88636604) is oxirane;phosphono dihydrogen phosphate.
What is the SMILES notation for oxirane;phosphono dihydrogen phosphate?
The canonical SMILES for oxirane;phosphono dihydrogen phosphate is C1CO1.O=P(O)(O)OP(=O)(O)O.
What is the InChIKey of oxirane;phosphono dihydrogen phosphate?
The InChIKey is WMDBVPQSSLYGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O.H4O7P2/c1-2-3-1;1-8(2,3)7-9(4,5)6/h1-2H2;(H2,1,2,3)(H2,4,5,6).
What are the key properties of oxirane;phosphono dihydrogen phosphate?
oxirane;phosphono dihydrogen phosphate has a molecular weight of 222.03 g/mol, XLogP of -0.80, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxirane;phosphono dihydrogen phosphate is sourced from PubChem (CID 88636604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).