GTG
- Molecular formula
- C21 H30 N10 O18 P3
- Molecular weight (g/mol)
- 803.45
- Classification
- NATURAL_PRODUCT
Related PDB structures · 2
Names & identifiers
- IUPAC name
- 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-GUANOSINE
- SMILES
- C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(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
- Isomeric SMILES
- C[n+]1cn(c2c1C(=O)NC(=N2)N)[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
- InChI
- InChI=1S/C21H29N10O18P3/c1-29-5-31(15-9(29)17(37)28-21(23)26-15)19-13(35)11(33)7(47-19)3-45-51(40,41)49-52(42,43)48-50(38,39)44-2-6-10(32)12(34)18(46-6)30-4-24-8-14(30)25-20(22)27-16(8)36/h4-7,10-13,18-19,32-35H,2-3H2,1H3,(H8-,22,23,25,26,27,28,36,37,38,39,40,41,42,43)/p+1/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
- InChIKey
- FHHZHGZBHYYWTG-INFSMZHSSA-O
Chemical & physical properties
- HBA
- 22
- HBD
- 11
- TPSA (Ų)
- 418.37
- cLogP
- -4.55
- Chiral atoms
- 10
- Molar refractivity
- 163.9
- Rings
- 6
- Aromatic rings
- 4
- Fraction Csp³
- 0.52
- Formal charge
- 1
Calculated properties
QED0.047
NPScore0.117765938
SAScore8.820824644