7-[2-(dimethylamino)ethyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrate hydrochloride

• ChemBase ID: 189175
• Molecular Formular: C9H16ClN5O3
• Molecular Mass: 277.70804
• Monoisotopic Mass: 277.09416708
• SMILES: c12c(c(=O)[nH]c(=O)[nH]1)n(cn2)CCN(C)C.Cl.O
• Canonical SMILES: CN(CCn1cnc2c1c(=O)[nH]c(=O)[nH]2)C.O.Cl
• InChI: InChI=1S/C9H13N5O2.ClH.H2O/c1-13(2)3-4-14-5-10-7-6(14)8(15)12-9(16)11-7;;/h5H,3-4H2,1-2H3,(H2,11,12,15,16);1H;1H2
• InChIKey: FECODSLRZPBNMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(dimethylamino)ethyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrate hydrochloride
• IUPAC Traditional name: 7-[2-(dimethylamino)ethyl]-1,3-dihydropurine-2,6-dione hydrate hydrochloride

Database IDs

• PubChem SID: 164245085
• PubChem CID: 52993642

CALCULATED PROPERTIES

• Acid pKa: 9.401992
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9950416
• LogD (pH = 7.4): -1.2971005
• Log P: -0.31760004
• Molar Refractivity: 59.8377 cm^3
• Polarizability: 21.215347 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl, H2O
• Classification: Derivatives & analogs of Natural Compounds