4-aminobutanoic acid;4-aminobutanoylphosphonic acid;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;bis(dihydroxy(oxo)phosphanium)

C12H36N3O19P5+2 — CID 157308099

IUPAC4-aminobutanoic acid;4-aminobutanoylphosphonic acid;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;bis(dihydroxy(oxo)phosphanium)
SMILESNCCCC(=O)O.NCCCC(=O)P(=O)(O)O.NCCCC(O)(P(=O)(O)O)P(=O)(O)O.O=[P+](O)O.O=[P+](O)O
InChIInChI=1S/C4H13NO7P2.C4H10NO4P.C4H9NO2.2HO3P/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;5-3-1-2-4(6)10(7,8)9;5-3-1-2-4(6)7;2*1-4(2)3/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);1-3,5H2,(H2,7,8,9);1-3,5H2,(H,6,7);2*(H-,1,2,3)/p+2
InChIKeyXXCCYGBTSNVODB-UHFFFAOYSA-P
MW681.29 g/mol
LogP-2.78
Rot. Bonds12

About 4-aminobutanoic acid;4-aminobutanoylphosphonic acid;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;bis(dihydroxy(oxo)phosphanium)

4-aminobutanoic acid;4-aminobutanoylphosphonic acid;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;bis(dihydroxy(oxo)phosphanium) (PubChem CID 157308099) has the molecular formula C12H36N3O19P5+2 and a molecular weight of 681.29 g/mol. Its IUPAC name is 4-aminobutanoic acid;4-aminobutanoylphosphonic acid;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;bis(dihydroxy(oxo)phosphanium).

Molecular Properties

Compound Name4-aminobutanoic acid;4-aminobutanoylphosphonic acid;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;bis(dihydroxy(oxo)phosphanium)
PubChem CID157308099
Molecular FormulaC12H36N3O19P5+2
Molecular Weight681.29 g/mol
Exact Mass681.06
IUPAC Name4-aminobutanoic acid;4-aminobutanoylphosphonic acid;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;bis(dihydroxy(oxo)phosphanium)
SMILESNCCCC(=O)O.NCCCC(=O)P(=O)(O)O.NCCCC(O)(P(=O)(O)O)P(=O)(O)O.O=[P+](O)O.O=[P+](O)O
InChIInChI=1S/C4H13NO7P2.C4H10NO4P.C4H9NO2.2HO3P/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;5-3-1-2-4(6)10(7,8)9;5-3-1-2-4(6)7;2*1-4(2)3/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);1-3,5H2,(H2,7,8,9);1-3,5H2,(H,6,7);2*(H-,1,2,3)/p+2
InChIKeyXXCCYGBTSNVODB-UHFFFAOYSA-P
XLogP-2.78
TPSA440.31 Ų
H-Bond Donors15
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.29
LogP ≤ 5-2.78
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

calcium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
CID 173126792
(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;3-aminopropanoic acid
CID 158245346
disodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
CID 172998840
sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate
CID 173035382
potassium;sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate
CID 173273911
CID 130206263
CID 130206263
4-aminobutanoic acid;dihydrochloride
CID 87111723
potassium;4-aminobutanoic acid;hydride
CID 173078667
3-aminopropanoylphosphonic acid
CID 22644526
4-aminobutanoic acid;urea
CID 87654258
CID 166603981
CID 166603981
(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hexane-1,5-diamine
CID 174676436

Frequently Asked Questions

What is the IUPAC name of 4-aminobutanoic acid;4-aminobutanoylphosphonic acid;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;bis(dihydroxy(oxo)phosphanium)?
The IUPAC name of 4-aminobutanoic acid;4-aminobutanoylphosphonic acid;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;bis(dihydroxy(oxo)phosphanium) (CID 157308099) is 4-aminobutanoic acid;4-aminobutanoylphosphonic acid;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;bis(dihydroxy(oxo)phosphanium).
What is the SMILES notation for 4-aminobutanoic acid;4-aminobutanoylphosphonic acid;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;bis(dihydroxy(oxo)phosphanium)?
The canonical SMILES for 4-aminobutanoic acid;4-aminobutanoylphosphonic acid;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;bis(dihydroxy(oxo)phosphanium) is NCCCC(=O)O.NCCCC(=O)P(=O)(O)O.NCCCC(O)(P(=O)(O)O)P(=O)(O)O.O=[P+](O)O.O=[P+](O)O.
What is the InChIKey of 4-aminobutanoic acid;4-aminobutanoylphosphonic acid;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;bis(dihydroxy(oxo)phosphanium)?
The InChIKey is XXCCYGBTSNVODB-UHFFFAOYSA-P. The full InChI is InChI=1S/C4H13NO7P2.C4H10NO4P.C4H9NO2.2HO3P/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;5-3-1-2-4(6)10(7,8)9;5-3-1-2-4(6)7;2*1-4(2)3/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);1-3,5H2,(H2,7,8,9);1-3,5H2,(H,6,7);2*(H-,1,2,3)/p+2.
What are the key properties of 4-aminobutanoic acid;4-aminobutanoylphosphonic acid;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;bis(dihydroxy(oxo)phosphanium)?
4-aminobutanoic acid;4-aminobutanoylphosphonic acid;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;bis(dihydroxy(oxo)phosphanium) has a molecular weight of 681.29 g/mol, XLogP of -2.78, 12 rotatable bonds, 15 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutanoic acid;4-aminobutanoylphosphonic acid;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;bis(dihydroxy(oxo)phosphanium) is sourced from PubChem (CID 157308099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).