(2Z)-2-(2-{6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-8-yl}hydrazin-1-ylidene)-1-benzyl-5-bromo-2,3-dihydro-1H-indol-3-one

• ChemBase ID: 197782
• Molecular Formular: C25H23BrN8O5
• Molecular Mass: 595.40472
• Monoisotopic Mass: 594.09747788
• SMILES: n1(c(nc2c1ncnc2N)N/N=C/1\N(c2c(C1=O)cc(cc2)Br)Cc1ccccc1)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(N/N=C/2\N(Cc3ccccc3)c3c(C2=O)cc(cc3)Br)nc2c1ncnc2N
• InChI: InChI=1S/C25H23BrN8O5/c26-13-6-7-15-14(8-13)18(36)23(33(15)9-12-4-2-1-3-5-12)31-32-25-30-17-21(27)28-11-29-22(17)34(25)24-20(38)19(37)16(10-35)39-24/h1-8,11,16,19-20,24,35,37-38H,9-10H2,(H,30,32)(H2,27,28,29)/b31-23-/t16-,19-,20-,24-/m1/s1
• InChIKey: WCLWEFAYCXJCOR-ARNLCFIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(2-{6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-8-yl}hydrazin-1-ylidene)-1-benzyl-5-bromo-2,3-dihydro-1H-indol-3-one
• IUPAC Traditional name: (2Z)-2-(2-{6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl}hydrazin-1-ylidene)-1-benzyl-5-bromoindol-3-one

Database IDs

• PubChem SID: 164253692
• PubChem CID: 16399035

CALCULATED PROPERTIES

• Acid pKa: 10.269173
• H Acceptors: 12
• H Donor: 5
• LogD (pH = 5.5): 2.265356
• LogD (pH = 7.4): 2.3488326
• Log P: 2.350607
• Molar Refractivity: 145.2938 cm^3
• Polarizability: 54.345623 Å^3
• Polar Surface Area: 184.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds