2-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-6,9-dihydro-1H-purine-6-thione

• ChemBase ID: 174362
• Molecular Formular: C11H15N5O4S
• Molecular Mass: 313.3329
• Monoisotopic Mass: 313.08447499
• SMILES: [C@@H]1(C([C@H](O[C@H]1n1c2c(nc1)c(=S)n(c(n2)N)C)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@H](C1O)O)n1cnc2c1nc(N)n(c2=S)C
• InChI: InChI=1S/C11H15N5O4S/c1-15-10(21)5-8(14-11(15)12)16(3-13-5)9-7(19)6(18)4(2-17)20-9/h3-4,6-7,9,17-19H,2H2,1H3,(H2,12,14)/t4-,6?,7+,9-/m1/s1
• InChIKey: IBKZHHCJWDWGAJ-BTSKOTMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-6,9-dihydro-1H-purine-6-thione
• IUPAC Traditional name: 2-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurine-6-thione
• Synonyms: 1-Methyl-6-thio-guanosine; 1-Methyl-6-thioguanosine

Database IDs

• CAS Number: 55727-08-7
• PubChem SID: 164230272
• PubChem CID: 71750618

CALCULATED PROPERTIES

• Acid pKa: 12.454003
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.5960943
• LogD (pH = 7.4): -1.5927197
• Log P: -1.5926726
• Molar Refractivity: 77.5087 cm^3
• Polarizability: 29.35281 Å^3
• Polar Surface Area: 129.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true