(7S)-2-amino-6-(hydroxymethyl)-7-methyl-7-(2-phenylethyl)-3,4,7,8-tetrahydropteridin-4-one

• ChemBase ID: 4174
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: [nH]1c(=O)c2N=C(CO)[C@@](CCc3ccccc3)(C)Nc2nc1N
• Canonical SMILES: OCC1=Nc2c(N[C@@]1(C)CCc1ccccc1)nc([nH]c2=O)N
• InChI: InChI=1S/C16H19N5O2/c1-16(8-7-10-5-3-2-4-6-10)11(9-22)18-12-13(21-16)19-15(17)20-14(12)23/h2-6,22H,7-9H2,1H3,(H4,17,19,20,21,23)/t16-/m0/s1
• InChIKey: XMFJTCGUDFSWSW-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S)-2-amino-6-(hydroxymethyl)-7-methyl-7-(2-phenylethyl)-3,4,7,8-tetrahydropteridin-4-one
• IUPAC Traditional name: (7S)-2-amino-6-(hydroxymethyl)-7-methyl-7-(2-phenylethyl)-3,8-dihydropteridin-4-one
• Synonyms: Analogue of Pterin Substrate; 2-amino-6-hydroxymethyl-7-methyl-7-phenethyl-7,8-dihydro-3h-pteridin-4-one; 7,8-dihydro-6-hydroxymethyl-7-methyl-7-[2-phenylethyl]-pterin

Database IDs

• PubChem SID: 46506687; 160967606
• PubChem CID: 4369143

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.924433
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.2104939
• LogD (pH = 7.4): 1.2163041
• Log P: 1.2164954
• Molar Refractivity: 96.2841 cm^3
• Polarizability: 32.54507 Å^3
• Polar Surface Area: 112.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.63
• LOG S: -3.25
• Solubility (Water): 1.76e-01 g/l

DETAILS

DrugBank - DB04610

Drug information: experimental