3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-nitroguanidine

• ChemBase ID: 1793
• Molecular Formular: C8H21N7O2
• Molecular Mass: 247.29804
• Monoisotopic Mass: 247.17567295
• SMILES: NCCNC[C@@H](N)CCCNC(=N)N[N+](=O)[O-]
• Canonical SMILES: NCCNC[C@H](CCCNC(=N)N[N+](=O)[O-])N
• InChI: InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
• InChIKey: RMSWBHUVFNFNIZ-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-nitroguanidine
• IUPAC Traditional name: 3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-nitroguanidine
• Synonyms: N-{(4s)-4-Amino-5-[(2-Aminoethyl)Amino]Pentyl}-N'-Nitroguanidine

Database IDs

• PubChem SID: 160965249; 46504827
• PubChem CID: 656911

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.304251
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -8.744878
• LogD (pH = 7.4): -5.69864
• Log P: -2.377279
• Molar Refractivity: 75.4239 cm^3
• Polarizability: 24.929916 Å^3
• Polar Surface Area: 157.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -1.35
• LOG S: -2.86
• Solubility (Water): 3.38e-01 g/l

DETAILS

DrugBank - DB02027

Drug information: experimental