(2,6-dihydroxy-2,4,6-trioxo-1,2λ5,4λ5,6λ5-oxatriphosphinan-4-yl)methylphosphonic acid

C3H10O9P4 — CID 58776001

IUPAC(2,6-dihydroxy-2,4,6-trioxo-1,2λ5,4λ5,6λ5-oxatriphosphinan-4-yl)methylphosphonic acid
SMILESO=P(O)(O)CP1(=O)CP(=O)(O)OP(=O)(O)C1
InChIInChI=1S/C3H10O9P4/c4-13(1-14(5,6)7)2-15(8,9)12-16(10,11)3-13/h1-3H2,(H,8,9)(H,10,11)(H2,5,6,7)
InChIKeyZTJSUSPTWYFMSI-UHFFFAOYSA-N
MW314.00 g/mol
LogP0.80
Rot. Bonds2

About (2,6-dihydroxy-2,4,6-trioxo-1,2λ5,4λ5,6λ5-oxatriphosphinan-4-yl)methylphosphonic acid

(2,6-dihydroxy-2,4,6-trioxo-1,2λ5,4λ5,6λ5-oxatriphosphinan-4-yl)methylphosphonic acid (PubChem CID 58776001) has the molecular formula C3H10O9P4 and a molecular weight of 314.00 g/mol. Its IUPAC name is (2,6-dihydroxy-2,4,6-trioxo-1,2λ5,4λ5,6λ5-oxatriphosphinan-4-yl)methylphosphonic acid.

Molecular Properties

Compound Name(2,6-dihydroxy-2,4,6-trioxo-1,2λ5,4λ5,6λ5-oxatriphosphinan-4-yl)methylphosphonic acid
PubChem CID58776001
Molecular FormulaC3H10O9P4
Molecular Weight314.00 g/mol
Exact Mass313.93
IUPAC Name(2,6-dihydroxy-2,4,6-trioxo-1,2λ5,4λ5,6λ5-oxatriphosphinan-4-yl)methylphosphonic acid
SMILESO=P(O)(O)CP1(=O)CP(=O)(O)OP(=O)(O)C1
InChIInChI=1S/C3H10O9P4/c4-13(1-14(5,6)7)2-15(8,9)12-16(10,11)3-13/h1-3H2,(H,8,9)(H,10,11)(H2,5,6,7)
InChIKeyZTJSUSPTWYFMSI-UHFFFAOYSA-N
XLogP0.80
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.00
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-dihydroxy-2,4,6-trioxo-1,2λ5,4λ5,6λ5-oxatriphosphinan-4-yl)methylphosphonic acid?
The IUPAC name of (2,6-dihydroxy-2,4,6-trioxo-1,2λ5,4λ5,6λ5-oxatriphosphinan-4-yl)methylphosphonic acid (CID 58776001) is (2,6-dihydroxy-2,4,6-trioxo-1,2λ5,4λ5,6λ5-oxatriphosphinan-4-yl)methylphosphonic acid.
What is the SMILES notation for (2,6-dihydroxy-2,4,6-trioxo-1,2λ5,4λ5,6λ5-oxatriphosphinan-4-yl)methylphosphonic acid?
The canonical SMILES for (2,6-dihydroxy-2,4,6-trioxo-1,2λ5,4λ5,6λ5-oxatriphosphinan-4-yl)methylphosphonic acid is O=P(O)(O)CP1(=O)CP(=O)(O)OP(=O)(O)C1.
What is the InChIKey of (2,6-dihydroxy-2,4,6-trioxo-1,2λ5,4λ5,6λ5-oxatriphosphinan-4-yl)methylphosphonic acid?
The InChIKey is ZTJSUSPTWYFMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H10O9P4/c4-13(1-14(5,6)7)2-15(8,9)12-16(10,11)3-13/h1-3H2,(H,8,9)(H,10,11)(H2,5,6,7).
What are the key properties of (2,6-dihydroxy-2,4,6-trioxo-1,2λ5,4λ5,6λ5-oxatriphosphinan-4-yl)methylphosphonic acid?
(2,6-dihydroxy-2,4,6-trioxo-1,2λ5,4λ5,6λ5-oxatriphosphinan-4-yl)methylphosphonic acid has a molecular weight of 314.00 g/mol, XLogP of 0.80, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dihydroxy-2,4,6-trioxo-1,2λ5,4λ5,6λ5-oxatriphosphinan-4-yl)methylphosphonic acid is sourced from PubChem (CID 58776001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).