(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid

C3H11NO7P2 — CID 4674

IUPAC(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid
SMILESNCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)
InChIKeyWRUUGTRCQOWXEG-UHFFFAOYSA-N
MW235.07 g/mol
LogP-1.66
Rot. Bonds4

About (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid

(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid (PubChem CID 4674) has the molecular formula C3H11NO7P2 and a molecular weight of 235.07 g/mol. Its IUPAC name is (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid.

Molecular Properties

Compound Name(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid
PubChem CID4674
Molecular FormulaC3H11NO7P2
Molecular Weight235.07 g/mol
Exact Mass235.00
IUPAC Name(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid
SMILESNCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)
InChIKeyWRUUGTRCQOWXEG-UHFFFAOYSA-N
XLogP-1.66
TPSA161.31 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500235.07
LogP ≤ 5-1.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Alendronic Acid
CID 2088
Pamidronate Disodium Anhydrous
CID 73351
(3-Azaniumyl-1-hydroxy-1-phosphonopropyl)-hydroxyphosphinate
CID 44400012
(3-Amino-1-hydroxy-1-phosphono-butyl)-phosphonic acid
CID 9813652
(4-Azaniumyl-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate
CID 44400013
Alendronate(1-)
CID 17684448
Aredia
CID 60342
[3-Hydroxy-3,3-bis(trihydroxyphosphaniumyl)propyl]azanium
CID 78224768
Pamidronate Monosodium
CID 23678535
4-Amino-1-hydroxybutane-1,1-diyldiphosphonate
CID 5459353
Phosphonic acid, (3-amino-1-hydroxypropylidene)bis-, conjugate acid
CID 5276524
Phosphonic acid, (4-amino-1-hydroxybutylidene)bis-, conjugate acid
CID 5276556

Frequently Asked Questions

What is the IUPAC name of (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid?
The IUPAC name of (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid (CID 4674) is (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid.
What is the SMILES notation for (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid?
The canonical SMILES for (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid is NCCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid?
The InChIKey is WRUUGTRCQOWXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11).
What are the key properties of (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid?
(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid has a molecular weight of 235.07 g/mol, XLogP of -1.66, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid is sourced from PubChem (CID 4674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).