[[1,4-diphosphono-4-(phosphonomethylamino)butyl]amino]methylphosphonic acid

C6H20N2O12P4 — CID 118864879

IUPAC[[1,4-diphosphono-4-(phosphonomethylamino)butyl]amino]methylphosphonic acid
SMILESO=P(O)(O)CNC(CCC(NCP(=O)(O)O)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H20N2O12P4/c9-21(10,11)3-7-5(23(15,16)17)1-2-6(24(18,19)20)8-4-22(12,13)14/h5-8H,1-4H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)
InChIKeyOBMBOBJMIWOTIN-UHFFFAOYSA-N
MW436.12 g/mol
LogP-1.78
Rot. Bonds11

About [[1,4-diphosphono-4-(phosphonomethylamino)butyl]amino]methylphosphonic acid

[[1,4-diphosphono-4-(phosphonomethylamino)butyl]amino]methylphosphonic acid (PubChem CID 118864879) has the molecular formula C6H20N2O12P4 and a molecular weight of 436.12 g/mol. Its IUPAC name is [[1,4-diphosphono-4-(phosphonomethylamino)butyl]amino]methylphosphonic acid.

Molecular Properties

Compound Name[[1,4-diphosphono-4-(phosphonomethylamino)butyl]amino]methylphosphonic acid
PubChem CID118864879
Molecular FormulaC6H20N2O12P4
Molecular Weight436.12 g/mol
Exact Mass436.00
IUPAC Name[[1,4-diphosphono-4-(phosphonomethylamino)butyl]amino]methylphosphonic acid
SMILESO=P(O)(O)CNC(CCC(NCP(=O)(O)O)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H20N2O12P4/c9-21(10,11)3-7-5(23(15,16)17)1-2-6(24(18,19)20)8-4-22(12,13)14/h5-8H,1-4H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)
InChIKeyOBMBOBJMIWOTIN-UHFFFAOYSA-N
XLogP-1.78
TPSA254.18 Ų
H-Bond Donors10
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.12
LogP ≤ 5-1.78
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [[1,4-diphosphono-4-(phosphonomethylamino)butyl]amino]methylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-hydroxy-2-(phosphonomethylamino)propanoic acid
CID 25153772
[(1,5-diamino-1,5-dioxopentan-2-yl)amino]methylphosphonic acid
CID 23728613
[(1-amino-2-aminooxy-2-oxoethyl)amino]methylphosphonic acid
CID 87933519
(hydroxymethylamino)methylphosphonic acid
CID 20673096
(2S)-6-(carbamoylamino)-2-(phosphonomethylamino)hexanoic acid
CID 25153969
3-[(2-carboxy-1-phosphonoethyl)amino]-3-phosphonopropanoic acid
CID 90023765
(2S)-6-amino-2-(phosphonomethylamino)hexanoic acid
CID 25153976
[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]methylphosphonic acid
CID 75241670
2-(phosphonomethylamino)butanoic acid;yttrium
CID 58862506
phosphono-(sulfinoamino)methane
CID 22179310
acetamidomethylphosphonic acid
CID 3017080
(2-aminopropylamino)methylphosphonic acid
CID 174921252

Frequently Asked Questions

What is the IUPAC name of [[1,4-diphosphono-4-(phosphonomethylamino)butyl]amino]methylphosphonic acid?
The IUPAC name of [[1,4-diphosphono-4-(phosphonomethylamino)butyl]amino]methylphosphonic acid (CID 118864879) is [[1,4-diphosphono-4-(phosphonomethylamino)butyl]amino]methylphosphonic acid.
What is the SMILES notation for [[1,4-diphosphono-4-(phosphonomethylamino)butyl]amino]methylphosphonic acid?
The canonical SMILES for [[1,4-diphosphono-4-(phosphonomethylamino)butyl]amino]methylphosphonic acid is O=P(O)(O)CNC(CCC(NCP(=O)(O)O)P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [[1,4-diphosphono-4-(phosphonomethylamino)butyl]amino]methylphosphonic acid?
The InChIKey is OBMBOBJMIWOTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H20N2O12P4/c9-21(10,11)3-7-5(23(15,16)17)1-2-6(24(18,19)20)8-4-22(12,13)14/h5-8H,1-4H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20).
What are the key properties of [[1,4-diphosphono-4-(phosphonomethylamino)butyl]amino]methylphosphonic acid?
[[1,4-diphosphono-4-(phosphonomethylamino)butyl]amino]methylphosphonic acid has a molecular weight of 436.12 g/mol, XLogP of -1.78, 11 rotatable bonds, 10 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1,4-diphosphono-4-(phosphonomethylamino)butyl]amino]methylphosphonic acid is sourced from PubChem (CID 118864879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).