[2,5-dioxo-4-(phosphonomethyl)piperazin-1-yl]methylphosphonic acid

C6H12N2O8P2 — CID 13175234

IUPAC[2,5-dioxo-4-(phosphonomethyl)piperazin-1-yl]methylphosphonic acid
SMILESO=C1CN(CP(=O)(O)O)C(=O)CN1CP(=O)(O)O
InChIInChI=1S/C6H12N2O8P2/c9-5-1-7(3-17(11,12)13)6(10)2-8(5)4-18(14,15)16/h1-4H2,(H2,11,12,13)(H2,14,15,16)
InChIKeyROKAXOISGALEAP-UHFFFAOYSA-N
MW302.12 g/mol
LogP-2.07
Rot. Bonds4

About [2,5-dioxo-4-(phosphonomethyl)piperazin-1-yl]methylphosphonic acid

[2,5-dioxo-4-(phosphonomethyl)piperazin-1-yl]methylphosphonic acid (PubChem CID 13175234) has the molecular formula C6H12N2O8P2 and a molecular weight of 302.12 g/mol. Its IUPAC name is [2,5-dioxo-4-(phosphonomethyl)piperazin-1-yl]methylphosphonic acid.

Molecular Properties

Compound Name[2,5-dioxo-4-(phosphonomethyl)piperazin-1-yl]methylphosphonic acid
PubChem CID13175234
Molecular FormulaC6H12N2O8P2
Molecular Weight302.12 g/mol
Exact Mass302.01
IUPAC Name[2,5-dioxo-4-(phosphonomethyl)piperazin-1-yl]methylphosphonic acid
SMILESO=C1CN(CP(=O)(O)O)C(=O)CN1CP(=O)(O)O
InChIInChI=1S/C6H12N2O8P2/c9-5-1-7(3-17(11,12)13)6(10)2-8(5)4-18(14,15)16/h1-4H2,(H2,11,12,13)(H2,14,15,16)
InChIKeyROKAXOISGALEAP-UHFFFAOYSA-N
XLogP-2.07
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 5-2.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-oxo-4-(phosphonomethyl)piperazin-1-yl]acetic acid
CID 15635145
1,4-bis(2-hydroxyethyl)piperazine-2,5-dione
CID 15646785
holmium-166(3+);[4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid
CID 10327494
[4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid;zirconium(4+)
CID 140959942
1,4,7,10-tetrakis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 146611403
1,4-dibutylpiperazine-2,5-dione
CID 19902955
[1,2,8-tris(phosphonomethyl)-1,2,5,8-tetrazecan-5-yl]methylphosphonic acid
CID 10168842
(4,7-diethyl-1,4,7-triazonan-1-yl)methylphosphonic acid
CID 175613741
2-[4-(2,2-dihydroxyethyl)-2,5-dioxopiperazin-1-yl]acetic acid
CID 54189259
2-[bis(2-hydroxyethyl)amino]acetic acid;1,4-bis(2-hydroxyethyl)piperazine-2,5-dione
CID 175173145
azanium hydroxy-[[(5R)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]phosphinate
CID 139078118
3-(4-methyl-2,5-dioxopiperazin-1-yl)propanamide
CID 79941482

Frequently Asked Questions

What is the IUPAC name of [2,5-dioxo-4-(phosphonomethyl)piperazin-1-yl]methylphosphonic acid?
The IUPAC name of [2,5-dioxo-4-(phosphonomethyl)piperazin-1-yl]methylphosphonic acid (CID 13175234) is [2,5-dioxo-4-(phosphonomethyl)piperazin-1-yl]methylphosphonic acid.
What is the SMILES notation for [2,5-dioxo-4-(phosphonomethyl)piperazin-1-yl]methylphosphonic acid?
The canonical SMILES for [2,5-dioxo-4-(phosphonomethyl)piperazin-1-yl]methylphosphonic acid is O=C1CN(CP(=O)(O)O)C(=O)CN1CP(=O)(O)O.
What is the InChIKey of [2,5-dioxo-4-(phosphonomethyl)piperazin-1-yl]methylphosphonic acid?
The InChIKey is ROKAXOISGALEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O8P2/c9-5-1-7(3-17(11,12)13)6(10)2-8(5)4-18(14,15)16/h1-4H2,(H2,11,12,13)(H2,14,15,16).
What are the key properties of [2,5-dioxo-4-(phosphonomethyl)piperazin-1-yl]methylphosphonic acid?
[2,5-dioxo-4-(phosphonomethyl)piperazin-1-yl]methylphosphonic acid has a molecular weight of 302.12 g/mol, XLogP of -2.07, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dioxo-4-(phosphonomethyl)piperazin-1-yl]methylphosphonic acid is sourced from PubChem (CID 13175234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).