2-amino-8-bromo-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro(2-13C,1-15N)-1H-purin-6-one

• ChemBase ID: 162894
• Molecular Formular: C10H12BrN5O5
• Molecular Mass: 365.11625263
• Monoisotopic Mass: 363.99960513
• SMILES: [C@@H]1(C([C@H](O[C@H]1n1c2c(nc1Br)c(=O)[15nH][13c](n2)[15NH2])CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@H](C1O)O)n1c(Br)nc2c1n[13c]([15NH2])[15nH]c2=O
• InChI: InChI=1S/C10H12BrN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20)/t2-,4?,5+,8-/m1/s1/i10+1,12+1,15+1
• InChIKey: ASUCSHXLTWZYBA-WYRIZYMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-8-bromo-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro(2-^1^3C,1-^1^5N)-1H-purin-6-one
• IUPAC Traditional name: 2-amino-8-bromo-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](2-^1^3C,1-^1^5N)-1H-purin-6-one
• Synonyms: 2-Amino-8-bromo-6-hydroxypurine Riboside-13C,15N2; NSC 174257-13C,15N2; NSC 79211-13C,15N2; 8-Bromoguanosine-13C,15N2

Database IDs

• PubChem SID: 162257029
• PubChem CID: 71314245

CALCULATED PROPERTIES

• Acid pKa: 10.114233
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -1.6421795
• LogD (pH = 7.4): -1.642893
• Log P: -1.6421511
• Molar Refractivity: 72.2459 cm^3
• Polarizability: 27.512737 Å^3
• Polar Surface Area: 155.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: White Solid