[3-Hydroxy-3,3-bis(trihydroxyphosphaniumyl)propyl]azanium

C3H14NO7P2+3 — CID 78224768

IUPAC[3-hydroxy-3,3-bis(trihydroxyphosphaniumyl)propyl]azanium
SMILESC(C[NH3+])C(O)([P+](O)(O)O)[P+](O)(O)O
InChIInChI=1S/C3H13NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5-11H,1-2,4H2/q+2/p+1
InChIKeyGRMJPRRQOLXVHK-UHFFFAOYSA-O
MW238.09 g/mol
LogP-4.50
Rot. Bonds4

About [3-Hydroxy-3,3-bis(trihydroxyphosphaniumyl)propyl]azanium

[3-Hydroxy-3,3-bis(trihydroxyphosphaniumyl)propyl]azanium (PubChem CID 78224768) has the molecular formula C3H14NO7P2+3 and a molecular weight of 238.09 g/mol. Its IUPAC name is [3-hydroxy-3,3-bis(trihydroxyphosphaniumyl)propyl]azanium.

Molecular Properties

Compound Name[3-Hydroxy-3,3-bis(trihydroxyphosphaniumyl)propyl]azanium
PubChem CID78224768
Molecular FormulaC3H14NO7P2+3
Molecular Weight238.09 g/mol
Exact Mass238.02
IUPAC Name[3-hydroxy-3,3-bis(trihydroxyphosphaniumyl)propyl]azanium
SMILESC(C[NH3+])C(O)([P+](O)(O)O)[P+](O)(O)O
InChIInChI=1S/C3H13NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5-11H,1-2,4H2/q+2/p+1
InChIKeyGRMJPRRQOLXVHK-UHFFFAOYSA-O
XLogP-4.50
TPSA169.00 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms13
Complexity160

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.09
LogP ≤ 5-4.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Pamidronic Acid
CID 4674
Pamidronate Disodium Anhydrous
CID 73351
(3-Azaniumyl-1-hydroxy-1-phosphonopropyl)-hydroxyphosphinate
CID 44400012
Pamidronate Monosodium
CID 23678535
[3-Amino-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate
CID 10236235
Pamidronic Acid Sodium Salt Hydrate
CID 4673
Phosphonic acid, (3-amino-1-hydroxypropylidene)bis-, conjugate acid
CID 5276524
CID 4636601
CID 4636601
technetium Tc 99m 3-amino-1-hydroxypropane-1,1-diphosphonate
CID 174217
Pamidronate disodium hydrate
CID 16078998
CID 51346592
CID 51346592
Disodium pamidronate hydrate
CID 140447797

Frequently Asked Questions

What is the IUPAC name of [3-Hydroxy-3,3-bis(trihydroxyphosphaniumyl)propyl]azanium?
The IUPAC name of [3-Hydroxy-3,3-bis(trihydroxyphosphaniumyl)propyl]azanium (CID 78224768) is [3-hydroxy-3,3-bis(trihydroxyphosphaniumyl)propyl]azanium.
What is the SMILES notation for [3-Hydroxy-3,3-bis(trihydroxyphosphaniumyl)propyl]azanium?
The canonical SMILES for [3-Hydroxy-3,3-bis(trihydroxyphosphaniumyl)propyl]azanium is C(C[NH3+])C(O)([P+](O)(O)O)[P+](O)(O)O.
What is the InChIKey of [3-Hydroxy-3,3-bis(trihydroxyphosphaniumyl)propyl]azanium?
The InChIKey is GRMJPRRQOLXVHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H13NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5-11H,1-2,4H2/q+2/p+1.
What are the key properties of [3-Hydroxy-3,3-bis(trihydroxyphosphaniumyl)propyl]azanium?
[3-Hydroxy-3,3-bis(trihydroxyphosphaniumyl)propyl]azanium has a molecular weight of 238.09 g/mol, XLogP of -4.50, 4 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-Hydroxy-3,3-bis(trihydroxyphosphaniumyl)propyl]azanium is sourced from PubChem (CID 78224768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).