calcium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride

C4H15CaNO7P2 — CID 173126792

IUPACcalcium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
SMILESNCCCC(O)(P(=O)(O)O)P(=O)(O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C4H13NO7P2.Ca.2H/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);;;/q;+2;2*-1
InChIKeyDFAYIKKQHNRBKI-UHFFFAOYSA-N
MW291.19 g/mol
LogP-1.43
Rot. Bonds5

About calcium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride

calcium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride (PubChem CID 173126792) has the molecular formula C4H15CaNO7P2 and a molecular weight of 291.19 g/mol. Its IUPAC name is calcium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride.

Molecular Properties

Compound Namecalcium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
PubChem CID173126792
Molecular FormulaC4H15CaNO7P2
Molecular Weight291.19 g/mol
Exact Mass290.99
IUPAC Namecalcium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
SMILESNCCCC(O)(P(=O)(O)O)P(=O)(O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C4H13NO7P2.Ca.2H/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);;;/q;+2;2*-1
InChIKeyDFAYIKKQHNRBKI-UHFFFAOYSA-N
XLogP-1.43
TPSA161.31 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.19
LogP ≤ 5-1.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze calcium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hexane-1,5-diamine
CID 174676436
(1-dimethylphosphoryl-1,6-dihydroxy-6,6-diphosphonohexyl)phosphonic acid
CID 146589445
tetrasodium;hydride;tetrakis((1-hydroxy-1-phosphonononyl)phosphonic acid)
CID 173412899
4-aminobutanoic acid;4-aminobutanoylphosphonic acid;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;bis(dihydroxy(oxo)phosphanium)
CID 157308099
(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;3-aminopropanoic acid
CID 158245346
(1-hydroxy-1-phosphonohenicosyl)phosphonic acid
CID 57218930
octasodium;bis(4-amino-1,1-diphosphonatobutan-1-ol);trihydrate
CID 173068909
[1-hydroxy-4-[hydroxy(methyl)phosphoryl]-1-phosphonobutyl]phosphonic acid
CID 22164393

Frequently Asked Questions

What is the IUPAC name of calcium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride?
The IUPAC name of calcium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride (CID 173126792) is calcium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride.
What is the SMILES notation for calcium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride?
The canonical SMILES for calcium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride is NCCCC(O)(P(=O)(O)O)P(=O)(O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride?
The InChIKey is DFAYIKKQHNRBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H13NO7P2.Ca.2H/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);;;/q;+2;2*-1.
What are the key properties of calcium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride?
calcium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride has a molecular weight of 291.19 g/mol, XLogP of -1.43, 5 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride is sourced from PubChem (CID 173126792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).