8-bromo-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-2,3,6,9-tetrahydro-1H-purin-6-one

• ChemBase ID: 301924
• Molecular Formular: C10H12BrN5O5
• Molecular Mass: 362.13678
• Monoisotopic Mass: 361.00218051
• SMILES: C([C@@H]1[C@@H](C([C@@H](O1)n1c2c(c(=O)[nH]c(=N)[nH]2)nc1Br)O)O)O
• Canonical SMILES: OC[C@H]1O[C@H](C([C@H]1O)O)n1c(Br)nc2c1[nH]c(=N)[nH]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
• InChIKey: ASUCSHXLTWZYBA-KLIPBWTKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-2,3,6,9-tetrahydro-1H-purin-6-one
• IUPAC Traditional name: 8-bromo-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-1,3-dihydropurin-6-one
• Synonyms: 8-Bromoguanosine hydrate; 8-溴鸟苷水合物

Database IDs

• CAS Number: 332359-99-6
• EC Number: 223-677-6
• MDL Number: MFCD00150531
• Beilstein Number: 578725

CALCULATED PROPERTIES

• Acid pKa: 10.197739
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -0.72961545
• LogD (pH = 7.4): -0.7302168
• Log P: -0.72960365
• Molar Refractivity: 82.3053 cm^3
• Polarizability: 27.524458 Å^3
• Polar Surface Area: 152.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300°C
• Optical Rotation: -30 (c=2 in 1:1 DMSO/water)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%