[1-hydroxy-4-[hydroxy(methyl)phosphoryl]-1-phosphonobutyl]phosphonic acid

C5H15O9P3 — CID 22164393

IUPAC[1-hydroxy-4-[hydroxy(methyl)phosphoryl]-1-phosphonobutyl]phosphonic acid
SMILESCP(=O)(O)CCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C5H15O9P3/c1-15(7,8)4-2-3-5(6,16(9,10)11)17(12,13)14/h6H,2-4H2,1H3,(H,7,8)(H2,9,10,11)(H2,12,13,14)
InChIKeyAZKJYSPSKJCJMQ-UHFFFAOYSA-N
MW312.09 g/mol
LogP-0.33
Rot. Bonds6

About [1-hydroxy-4-[hydroxy(methyl)phosphoryl]-1-phosphonobutyl]phosphonic acid

[1-hydroxy-4-[hydroxy(methyl)phosphoryl]-1-phosphonobutyl]phosphonic acid (PubChem CID 22164393) has the molecular formula C5H15O9P3 and a molecular weight of 312.09 g/mol. Its IUPAC name is [1-hydroxy-4-[hydroxy(methyl)phosphoryl]-1-phosphonobutyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-4-[hydroxy(methyl)phosphoryl]-1-phosphonobutyl]phosphonic acid
PubChem CID22164393
Molecular FormulaC5H15O9P3
Molecular Weight312.09 g/mol
Exact Mass311.99
IUPAC Name[1-hydroxy-4-[hydroxy(methyl)phosphoryl]-1-phosphonobutyl]phosphonic acid
SMILESCP(=O)(O)CCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C5H15O9P3/c1-15(7,8)4-2-3-5(6,16(9,10)11)17(12,13)14/h6H,2-4H2,1H3,(H,7,8)(H2,9,10,11)(H2,12,13,14)
InChIKeyAZKJYSPSKJCJMQ-UHFFFAOYSA-N
XLogP-0.33
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.09
LogP ≤ 5-0.33
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

(1-dimethylphosphoryl-1,6-dihydroxy-6,6-diphosphonohexyl)phosphonic acid
CID 146589445
disodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
CID 172998840
tetrasodium;hydride;tetrakis((1-hydroxy-1-phosphonononyl)phosphonic acid)
CID 173412899
(1-hydroxy-1-phosphonohenicosyl)phosphonic acid
CID 57218930
sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate
CID 173035382
calcium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
CID 173126792
potassium;sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate
CID 173273911
tetrasodium;(1,12-dihydroxy-12,12-diphosphonato-1-phosphonododecyl)phosphonic acid
CID 102068584
(10-hydroxy-10,10-diphosphonodecyl)-trimethylazanium
CID 157356685
butyl(methyl)phosphinic acid
CID 10909622
[6-(tert-butylamino)-1-hydroxy-1-phosphonohexyl]phosphonic acid
CID 167049994
(4-hydroxy-4,4-diphosphonobutyl)-dimethyl-(sulfanylmethyl)azanium
CID 54473860

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-4-[hydroxy(methyl)phosphoryl]-1-phosphonobutyl]phosphonic acid?
The IUPAC name of [1-hydroxy-4-[hydroxy(methyl)phosphoryl]-1-phosphonobutyl]phosphonic acid (CID 22164393) is [1-hydroxy-4-[hydroxy(methyl)phosphoryl]-1-phosphonobutyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-4-[hydroxy(methyl)phosphoryl]-1-phosphonobutyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-4-[hydroxy(methyl)phosphoryl]-1-phosphonobutyl]phosphonic acid is CP(=O)(O)CCCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [1-hydroxy-4-[hydroxy(methyl)phosphoryl]-1-phosphonobutyl]phosphonic acid?
The InChIKey is AZKJYSPSKJCJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H15O9P3/c1-15(7,8)4-2-3-5(6,16(9,10)11)17(12,13)14/h6H,2-4H2,1H3,(H,7,8)(H2,9,10,11)(H2,12,13,14).
What are the key properties of [1-hydroxy-4-[hydroxy(methyl)phosphoryl]-1-phosphonobutyl]phosphonic acid?
[1-hydroxy-4-[hydroxy(methyl)phosphoryl]-1-phosphonobutyl]phosphonic acid has a molecular weight of 312.09 g/mol, XLogP of -0.33, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-4-[hydroxy(methyl)phosphoryl]-1-phosphonobutyl]phosphonic acid is sourced from PubChem (CID 22164393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).