(4-phosphonooxypiperazin-1-yl) dihydrogen phosphate

C4H12N2O8P2 — CID 88857521

IUPAC(4-phosphonooxypiperazin-1-yl) dihydrogen phosphate
SMILESO=P(O)(O)ON1CCN(OP(=O)(O)O)CC1
InChIInChI=1S/C4H12N2O8P2/c7-15(8,9)13-5-1-2-6(4-3-5)14-16(10,11)12/h1-4H2,(H2,7,8,9)(H2,10,11,12)
InChIKeyHNDMMHPRMPJCPA-UHFFFAOYSA-N
MW278.09 g/mol
LogP-1.35
Rot. Bonds4

About (4-phosphonooxypiperazin-1-yl) dihydrogen phosphate

(4-phosphonooxypiperazin-1-yl) dihydrogen phosphate (PubChem CID 88857521) has the molecular formula C4H12N2O8P2 and a molecular weight of 278.09 g/mol. Its IUPAC name is (4-phosphonooxypiperazin-1-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(4-phosphonooxypiperazin-1-yl) dihydrogen phosphate
PubChem CID88857521
Molecular FormulaC4H12N2O8P2
Molecular Weight278.09 g/mol
Exact Mass278.01
IUPAC Name(4-phosphonooxypiperazin-1-yl) dihydrogen phosphate
SMILESO=P(O)(O)ON1CCN(OP(=O)(O)O)CC1
InChIInChI=1S/C4H12N2O8P2/c7-15(8,9)13-5-1-2-6(4-3-5)14-16(10,11)12/h1-4H2,(H2,7,8,9)(H2,10,11,12)
InChIKeyHNDMMHPRMPJCPA-UHFFFAOYSA-N
XLogP-1.35
TPSA140.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.09
LogP ≤ 5-1.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-phosphonooxypiperazin-1-yl) dihydrogen phosphate?
The IUPAC name of (4-phosphonooxypiperazin-1-yl) dihydrogen phosphate (CID 88857521) is (4-phosphonooxypiperazin-1-yl) dihydrogen phosphate.
What is the SMILES notation for (4-phosphonooxypiperazin-1-yl) dihydrogen phosphate?
The canonical SMILES for (4-phosphonooxypiperazin-1-yl) dihydrogen phosphate is O=P(O)(O)ON1CCN(OP(=O)(O)O)CC1.
What is the InChIKey of (4-phosphonooxypiperazin-1-yl) dihydrogen phosphate?
The InChIKey is HNDMMHPRMPJCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2O8P2/c7-15(8,9)13-5-1-2-6(4-3-5)14-16(10,11)12/h1-4H2,(H2,7,8,9)(H2,10,11,12).
What are the key properties of (4-phosphonooxypiperazin-1-yl) dihydrogen phosphate?
(4-phosphonooxypiperazin-1-yl) dihydrogen phosphate has a molecular weight of 278.09 g/mol, XLogP of -1.35, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phosphonooxypiperazin-1-yl) dihydrogen phosphate is sourced from PubChem (CID 88857521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).