(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid

C4H13NO7P2 — CID 2088

IUPAC(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid
SMILESNCCCC(O)(P(=O)(O)O)P(=O)(O)O
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)
InChIKeyOGSPWJRAVKPPFI-UHFFFAOYSA-N
MW249.10 g/mol
LogP-1.27
Rot. Bonds5

About (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid

(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid (PubChem CID 2088) has the molecular formula C4H13NO7P2 and a molecular weight of 249.10 g/mol. Its IUPAC name is (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid.

Molecular Properties

Compound Name(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid
PubChem CID2088
Molecular FormulaC4H13NO7P2
Molecular Weight249.10 g/mol
Exact Mass249.02
IUPAC Name(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid
SMILESNCCCC(O)(P(=O)(O)O)P(=O)(O)O
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)
InChIKeyOGSPWJRAVKPPFI-UHFFFAOYSA-N
XLogP-1.27
TPSA161.31 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.10
LogP ≤ 5-1.27
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

Pamidronic Acid
CID 4674
Alendronate Sodium
CID 23681107
Alendronate sodium anhydrous
CID 16760285
(5-amino-1-hydroxy-1-phosphono-pentyl)phosphonic Acid
CID 405368
(3-Azaniumyl-1-hydroxy-1-phosphonopropyl)-hydroxyphosphinate
CID 44400012
(4-Azaniumyl-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate
CID 44400013
Alendronate(1-)
CID 17684448
[4-Amino-1-hydroxy-1-[hydroxy(methoxy)phosphoryl]butyl]phosphonic acid
CID 16754666
Alendronic acid monohydrate
CID 15585620
Alendronate calcium
CID 178397
Alendronate monosodium monohydrate
CID 23700496
4-Amino-1-hydroxybutane-1,1-diyldiphosphonate
CID 5459353

Frequently Asked Questions

What is the IUPAC name of (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid?
The IUPAC name of (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid (CID 2088) is (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid.
What is the SMILES notation for (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid?
The canonical SMILES for (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid is NCCCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid?
The InChIKey is OGSPWJRAVKPPFI-UHFFFAOYSA-N. 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).
What are the key properties of (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid?
(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid has a molecular weight of 249.10 g/mol, XLogP of -1.27, 5 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid is sourced from PubChem (CID 2088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).