(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)-5-bromo-1-propyl-2,3-dihydro-1H-indol-3-one

• ChemBase ID: 198160
• Molecular Formular: C21H23BrN8O5
• Molecular Mass: 547.36192
• Monoisotopic Mass: 546.09747788
• SMILES: n1(c(nc2c1ncnc2N)N/N=C/1\N(c2c(C1=O)cc(cc2)Br)CCC)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O
• Canonical SMILES: CCCN1/C(=N\Nc2nc3c(n2[C@@H]2O[C@@H]([C@H]([C@H]2O)O)CO)ncnc3N)/C(=O)c2c1ccc(c2)Br
• InChI: InChI=1S/C21H23BrN8O5/c1-2-5-29-11-4-3-9(22)6-10(11)14(32)19(29)27-28-21-26-13-17(23)24-8-25-18(13)30(21)20-16(34)15(33)12(7-31)35-20/h3-4,6,8,12,15-16,20,31,33-34H,2,5,7H2,1H3,(H,26,28)(H2,23,24,25)/b27-19-/t12-,15-,16-,20-/m1/s1
• InChIKey: OXCBQXJQMVFCHN-WVMSVPJHSA-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)-5-bromo-1-propyl-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)-5-bromo-1-propylindol-3-one

Database IDs

• PubChem SID: 164254070
• PubChem CID: 16399112

CALCULATED PROPERTIES

• Acid pKa: 10.316432
• H Acceptors: 12
• H Donor: 5
• LogD (pH = 5.5): 1.4202144
• LogD (pH = 7.4): 1.5037496
• Log P: 1.5054642
• Molar Refractivity: 129.9538 cm^3
• Polarizability: 48.538998 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