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

• ChemBase ID: 182035
• Molecular Formular: C13H21N5O5
• Molecular Mass: 327.33634
• Monoisotopic Mass: 327.1542688
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CCNC(CO)(CO)CO
• Canonical SMILES: OCC(NCCn1cnc2c1c(=O)n(C)c(=O)n2C)(CO)CO
• InChI: InChI=1S/C13H21N5O5/c1-16-10-9(11(22)17(2)12(16)23)18(8-14-10)4-3-15-13(5-19,6-20)7-21/h8,15,19-21H,3-7H2,1-2H3
• InChIKey: FZKJGONGWRYXLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237945
• PubChem CID: 4220528

CALCULATED PROPERTIES

• Acid pKa: 14.157323
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -5.6942525
• LogD (pH = 7.4): -3.9840763
• Log P: -2.9968193
• Molar Refractivity: 80.9923 cm^3
• Polarizability: 30.5505 Å^3
• Polar Surface Area: 131.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds