YWI
- Molecular formula
- C26 H28 Br N6 O8 P
- Molecular weight (g/mol)
- 663.42
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 5'-O-[(R)-(3-{[(1M)-3'-bromo[1,1'-biphenyl]-3-carbonyl]amino}propoxy)(hydroxy)phosphoryl]-2'-deoxyguanosine
- SMILES
- c1cc(cc(c1)C(=O)NCCCOP(=O)(O)OCC2C(CC(O2)n3cnc4c3N=C(NC4=O)N)O)c5cccc(c5)Br
- Isomeric SMILES
- c1cc(cc(c1)C(=O)NCCCOP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)c5cccc(c5)Br
- InChI
- InChI=1S/C26H28BrN6O8P/c27-18-7-2-5-16(11-18)15-4-1-6-17(10-15)24(35)29-8-3-9-39-42(37,38)40-13-20-19(34)12-21(41-20)33-14-30-22-23(33)31-26(28)32-25(22)36/h1-2,4-7,10-11,14,19-21,34H,3,8-9,12-13H2,(H,29,35)(H,37,38)(H3,28,31,32,36)/t19-,20+,21+/m0/s1
- InChIKey
- YVRCNNGDRZIWPL-PWRODBHTSA-N
Chemical & physical properties
- HBA
- 11
- HBD
- 5
- TPSA (Ų)
- 203.91
- cLogP
- 2.73
- Chiral atoms
- 3
- Molar refractivity
- 155.35
- Rings
- 5
- Aromatic rings
- 4
- Fraction Csp³
- 0.31
- Formal charge
- 0
Calculated properties
QED0.117
NPScore-0.036434349
SAScore8.357871838