4-Amino-1-hydroxybutane-1,1-diyldiphosphonate

C4H9NO7P2-4 — CID 5459353

IUPAC4-amino-1,1-diphosphonatobutan-1-ol
SMILESC(CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])CN
InChIInChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/p-4
InChIKeyOGSPWJRAVKPPFI-UHFFFAOYSA-J
MW245.06 g/mol
LogP-6.90
Rot. Bonds3

About 4-Amino-1-hydroxybutane-1,1-diyldiphosphonate

4-Amino-1-hydroxybutane-1,1-diyldiphosphonate (PubChem CID 5459353) has the molecular formula C4H9NO7P2-4 and a molecular weight of 245.06 g/mol. Its IUPAC name is 4-amino-1,1-diphosphonatobutan-1-ol.

Molecular Properties

Compound Name4-Amino-1-hydroxybutane-1,1-diyldiphosphonate
PubChem CID5459353
Molecular FormulaC4H9NO7P2-4
Molecular Weight245.06 g/mol
Exact Mass244.99
IUPAC Name4-amino-1,1-diphosphonatobutan-1-ol
SMILESC(CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])CN
InChIInChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/p-4
InChIKeyOGSPWJRAVKPPFI-UHFFFAOYSA-J
XLogP-6.90
TPSA173.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms14
Complexity234

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.06
LogP ≤ 5-6.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-Amino-1-hydroxybutane-1,1-diyldiphosphonate?
The IUPAC name of 4-Amino-1-hydroxybutane-1,1-diyldiphosphonate (CID 5459353) is 4-amino-1,1-diphosphonatobutan-1-ol.
What is the SMILES notation for 4-Amino-1-hydroxybutane-1,1-diyldiphosphonate?
The canonical SMILES for 4-Amino-1-hydroxybutane-1,1-diyldiphosphonate is C(CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])CN.
What is the InChIKey of 4-Amino-1-hydroxybutane-1,1-diyldiphosphonate?
The InChIKey is OGSPWJRAVKPPFI-UHFFFAOYSA-J. The full InChI is InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/p-4.
What are the key properties of 4-Amino-1-hydroxybutane-1,1-diyldiphosphonate?
4-Amino-1-hydroxybutane-1,1-diyldiphosphonate has a molecular weight of 245.06 g/mol, XLogP of -6.90, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Amino-1-hydroxybutane-1,1-diyldiphosphonate is sourced from PubChem (CID 5459353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).