2-(3-Aminopropylamino)ethylsulfanylphosphonic acid trihydrate

C₅H₂₁N₂O₆PSCAS 112901-68-5268.26 g/mol

Open in Covalent MOL file

Primary amine Secondary amine

Properties

Molecular formula: C₅H₂₁N₂O₆PS
Molar mass: 268.26 g/mol
Exact mass: 268.0858 Da
logP: -2.72Crippen estimate
Polar surface area: 190.1 Å²
H-bond donors / acceptors: 4 / 4
Rotatable bonds: 7

Identifiers

CAS number

112901-68-5

SMILES

C(CN)CNCCSP(=O)(O)O.O.O.O

InChIKey

TXQPXJKRNHJWAX-UHFFFAOYSA-N

InChI

InChI=1S/C5H15N2O3PS.3H2O/c6-2-1-3-7-4-5-12-11(8,9)10;;;/h7H,1-6H2,(H2,8,9,10);3*1H2

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Names and synonyms

1 names

Amifostine trihydrate

Work with 2-(3-Aminopropylamino)ethylsulfanylphosphonic acid trihydrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Amifostine20537-88-690 % similar Spermidine phosphate49721-50-857 % similar Spermidine124-20-944 % similar Norspermidine56-18-842 % similar N,N′-Bis(3-aminopropyl)ethylenediamine10563-26-541 % similar Norspermine4605-14-541 % similar Spermine71-44-341 % similar Piperazine, phosphate, hydrate (1:1:1)18534-18-440 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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