[1-[aminooxy(hydroxy)phosphoryl]-1-hydroxypropyl]phosphonic acid

C3H11NO7P2 — CID 88638085

IUPAC[1-[aminooxy(hydroxy)phosphoryl]-1-hydroxypropyl]phosphonic acid
SMILESCCC(O)(P(=O)(O)O)P(=O)(O)ON
InChIInChI=1S/C3H11NO7P2/c1-2-3(5,12(6,7)8)13(9,10)11-4/h5H,2,4H2,1H3,(H,9,10)(H2,6,7,8)
InChIKeyXQKFFJCPSLOMKY-UHFFFAOYSA-N
MW235.07 g/mol
LogP-0.70
Rot. Bonds4

About [1-[aminooxy(hydroxy)phosphoryl]-1-hydroxypropyl]phosphonic acid

[1-[aminooxy(hydroxy)phosphoryl]-1-hydroxypropyl]phosphonic acid (PubChem CID 88638085) has the molecular formula C3H11NO7P2 and a molecular weight of 235.07 g/mol. Its IUPAC name is [1-[aminooxy(hydroxy)phosphoryl]-1-hydroxypropyl]phosphonic acid.

Molecular Properties

Compound Name[1-[aminooxy(hydroxy)phosphoryl]-1-hydroxypropyl]phosphonic acid
PubChem CID88638085
Molecular FormulaC3H11NO7P2
Molecular Weight235.07 g/mol
Exact Mass235.00
IUPAC Name[1-[aminooxy(hydroxy)phosphoryl]-1-hydroxypropyl]phosphonic acid
SMILESCCC(O)(P(=O)(O)O)P(=O)(O)ON
InChIInChI=1S/C3H11NO7P2/c1-2-3(5,12(6,7)8)13(9,10)11-4/h5H,2,4H2,1H3,(H,9,10)(H2,6,7,8)
InChIKeyXQKFFJCPSLOMKY-UHFFFAOYSA-N
XLogP-0.70
TPSA150.31 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.07
LogP ≤ 5-0.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethylphosphonic acid;(1-hydroxy-1-phosphonopropyl)phosphonic acid
CID 162206462
disodium;(1-hydroxy-1-phosphonatopropyl)phosphonic acid
CID 133053613
[3-amino-1-hydroxy-1-[hydroxy(methoxy)phosphoryl]propyl]phosphonic acid
CID 139914990
2-[hydroxy(3-hydroxypentan-3-yl)phosphoryl]oxybutan-2-ylphosphonic acid
CID 123971949
2-[hydroxy(2-hydroxybutan-2-yl)phosphoryl]oxybutan-2-ylphosphonic acid
CID 174192214
[1-hydroxy-1-[hydroxy(propan-2-yloxy)phosphoryl]ethyl]phosphonic acid
CID 54028975
(1-hydroxy-1-phosphonohenicosyl)phosphonic acid
CID 57218930
(1-dimethoxyphosphoryl-1,2-dihydroxyethyl)phosphonic acid
CID 54221090
(2-hydroxy-2,2-diphosphonoethyl)-dimethylsulfanium
CID 16750060
[2-(dimethylamino)-1-hydroxy-1-phosphonoethyl]phosphonic acid
CID 10955930
[1-hydroxy-2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-phosphonoethyl]phosphonic acid
CID 88540379
(1-ethoxy-3-ethyl-2-hydroxy-3-methyl-1-oxopentan-2-yl)phosphonic acid
CID 88616081

Frequently Asked Questions

What is the IUPAC name of [1-[aminooxy(hydroxy)phosphoryl]-1-hydroxypropyl]phosphonic acid?
The IUPAC name of [1-[aminooxy(hydroxy)phosphoryl]-1-hydroxypropyl]phosphonic acid (CID 88638085) is [1-[aminooxy(hydroxy)phosphoryl]-1-hydroxypropyl]phosphonic acid.
What is the SMILES notation for [1-[aminooxy(hydroxy)phosphoryl]-1-hydroxypropyl]phosphonic acid?
The canonical SMILES for [1-[aminooxy(hydroxy)phosphoryl]-1-hydroxypropyl]phosphonic acid is CCC(O)(P(=O)(O)O)P(=O)(O)ON.
What is the InChIKey of [1-[aminooxy(hydroxy)phosphoryl]-1-hydroxypropyl]phosphonic acid?
The InChIKey is XQKFFJCPSLOMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H11NO7P2/c1-2-3(5,12(6,7)8)13(9,10)11-4/h5H,2,4H2,1H3,(H,9,10)(H2,6,7,8).
What are the key properties of [1-[aminooxy(hydroxy)phosphoryl]-1-hydroxypropyl]phosphonic acid?
[1-[aminooxy(hydroxy)phosphoryl]-1-hydroxypropyl]phosphonic acid has a molecular weight of 235.07 g/mol, XLogP of -0.70, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[aminooxy(hydroxy)phosphoryl]-1-hydroxypropyl]phosphonic acid is sourced from PubChem (CID 88638085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).