7-(2-{[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino}ethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrate hydrochloride

• ChemBase ID: 182679
• Molecular Formular: C18H25ClN6O7
• Molecular Mass: 472.8801
• Monoisotopic Mass: 472.14732485
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CCNC(C(c1ccc([N+](=O)[O-])cc1)O)CO.Cl.O
• Canonical SMILES: OCC(C(c1ccc(cc1)[N+](=O)[O-])O)NCCn1cnc2c1c(=O)n(C)c(=O)n2C.O.Cl
• InChI: InChI=1S/C18H22N6O6.ClH.H2O/c1-21-16-14(17(27)22(2)18(21)28)23(10-20-16)8-7-19-13(9-25)15(26)11-3-5-12(6-4-11)24(29)30;;/h3-6,10,13,15,19,25-26H,7-9H2,1-2H3;1H;1H2
• InChIKey: PNVQURSRLJMGII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-{[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino}ethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrate hydrochloride
• IUPAC Traditional name: 7-(2-{[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino}ethyl)-1,3-dimethylpurine-2,6-dione hydrate hydrochloride

Database IDs

• PubChem SID: 164238589
• PubChem CID: 52993263

CALCULATED PROPERTIES

• Acid pKa: 13.617881
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -3.4538949
• LogD (pH = 7.4): -1.8743577
• Log P: -0.5062616
• Molar Refractivity: 106.4179 cm^3
• Polarizability: 39.52156 Å^3
• Polar Surface Area: 156.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: TREO- HCl H2O
• Classification: Rare Derivatives of Natural Compounds