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

C4H15NNa2O7P2 — CID 172998840

IUPACdisodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
SMILESNCCCC(O)(P(=O)(O)O)P(=O)(O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C4H13NO7P2.2Na.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*+1;2*-1
InChIKeyPWBFABUQURAIIX-UHFFFAOYSA-N
MW297.09 g/mol
LogP-7.04
Rot. Bonds5

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

disodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride (PubChem CID 172998840) has the molecular formula C4H15NNa2O7P2 and a molecular weight of 297.09 g/mol. Its IUPAC name is disodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride.

Molecular Properties

Compound Namedisodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
PubChem CID172998840
Molecular FormulaC4H15NNa2O7P2
Molecular Weight297.09 g/mol
Exact Mass297.01
IUPAC Namedisodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
SMILESNCCCC(O)(P(=O)(O)O)P(=O)(O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C4H13NO7P2.2Na.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*+1;2*-1
InChIKeyPWBFABUQURAIIX-UHFFFAOYSA-N
XLogP-7.04
TPSA161.31 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.09
LogP ≤ 5-7.04
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

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
CID 130206263
CID 130206263
(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hexane-1,5-diamine
CID 174676436
tetrasodium;hydride;tetrakis((1-hydroxy-1-phosphonononyl)phosphonic acid)
CID 173412899
octasodium;bis(4-amino-1,1-diphosphonatobutan-1-ol);trihydrate
CID 173068909
[1-hydroxy-4-[hydroxy(methyl)phosphoryl]-1-phosphonobutyl]phosphonic acid
CID 22164393
tetrasodium;(1,12-dihydroxy-12,12-diphosphonato-1-phosphonododecyl)phosphonic acid
CID 102068584
(1-dimethylphosphoryl-1,6-dihydroxy-6,6-diphosphonohexyl)phosphonic acid
CID 146589445
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

Frequently Asked Questions

What is the IUPAC name of disodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride?
The IUPAC name of disodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride (CID 172998840) is disodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride.
What is the SMILES notation for disodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride?
The canonical SMILES for disodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride is NCCCC(O)(P(=O)(O)O)P(=O)(O)O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride?
The InChIKey is PWBFABUQURAIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H13NO7P2.2Na.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*+1;2*-1.
What are the key properties of disodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride?
disodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride has a molecular weight of 297.09 g/mol, XLogP of -7.04, 5 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride is sourced from PubChem (CID 172998840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).