(4-amino-1-hydroxy-1-phosphonobutyl)-trioxidophosphanium

C4H11NO7P2-2 — CID 136700193

IUPAC(4-amino-1-hydroxy-1-phosphonobutyl)-trioxidophosphanium
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)/p-2
InChIKeyOGSPWJRAVKPPFI-UHFFFAOYSA-L
MW247.08 g/mol
LogP-4.68
Rot. Bonds5

About (4-amino-1-hydroxy-1-phosphonobutyl)-trioxidophosphanium

(4-amino-1-hydroxy-1-phosphonobutyl)-trioxidophosphanium (PubChem CID 136700193) has the molecular formula C4H11NO7P2-2 and a molecular weight of 247.08 g/mol. Its IUPAC name is (4-amino-1-hydroxy-1-phosphonobutyl)-trioxidophosphanium.

Molecular Properties

Compound Name(4-amino-1-hydroxy-1-phosphonobutyl)-trioxidophosphanium
PubChem CID136700193
Molecular FormulaC4H11NO7P2-2
Molecular Weight247.08 g/mol
Exact Mass247.00
IUPAC Name(4-amino-1-hydroxy-1-phosphonobutyl)-trioxidophosphanium
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)/p-2
InChIKeyOGSPWJRAVKPPFI-UHFFFAOYSA-L
XLogP-4.68
TPSA178.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.08
LogP ≤ 5-4.68
H-Bond Donors ≤ 54
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-hydroxy-1-phosphonobutyl)-trioxidophosphanium?
The IUPAC name of (4-amino-1-hydroxy-1-phosphonobutyl)-trioxidophosphanium (CID 136700193) is (4-amino-1-hydroxy-1-phosphonobutyl)-trioxidophosphanium.
What is the SMILES notation for (4-amino-1-hydroxy-1-phosphonobutyl)-trioxidophosphanium?
The canonical SMILES for (4-amino-1-hydroxy-1-phosphonobutyl)-trioxidophosphanium is NCCCC(O)([P+]([O-])([O-])[O-])[P+]([O-])(O)O.
What is the InChIKey of (4-amino-1-hydroxy-1-phosphonobutyl)-trioxidophosphanium?
The InChIKey is OGSPWJRAVKPPFI-UHFFFAOYSA-L. 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-2.
What are the key properties of (4-amino-1-hydroxy-1-phosphonobutyl)-trioxidophosphanium?
(4-amino-1-hydroxy-1-phosphonobutyl)-trioxidophosphanium has a molecular weight of 247.08 g/mol, XLogP of -4.68, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1-hydroxy-1-phosphonobutyl)-trioxidophosphanium is sourced from PubChem (CID 136700193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).