GP3
- Molecular formula
- C20 H27 N10 O18 P3
- Molecular weight (g/mol)
- 788.41
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- DIGUANOSINE-5'-TRIPHOSPHATE
- SMILES
- c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O)N=C(NC2=O)N
- Isomeric SMILES
- c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O)N=C(NC2=O)N
- InChI
- InChI=1S/C20H27N10O18P3/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(45-17)1-43-49(37,38)47-51(41,42)48-50(39,40)44-2-6-10(32)12(34)18(46-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
- InChIKey
- AAXYAFFKOSNMEB-MHARETSRSA-N
- CAS
- 102783-44-8
Chemical & physical properties
- HBA
- 23
- HBD
- 11
- TPSA (Ų)
- 427.38
- cLogP
- -3.98
- Chiral atoms
- 10
- Molar refractivity
- 160.52
- Rings
- 6
- Aromatic rings
- 4
- Fraction Csp³
- 0.5
- Formal charge
- 0
Calculated properties
QED0.061
NPScore0.085446189
SAScore8.585848359