MGT
- Molecular formula
- C11 H20 N5 O14 P3
- Molecular weight (g/mol)
- 539.22
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE
- SMILES
- CN1CN(C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
- Isomeric SMILES
- CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O
- InChI
- InChI=1S/C11H20N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7-,10-/m1/s1
- InChIKey
- BUJQMJUTTBGELS-KQYNXXCUSA-N
Chemical & physical properties
- HBA
- 14
- HBD
- 8
- TPSA (Ų)
- 287.76
- cLogP
- -2.64
- Chiral atoms
- 6
- Molar refractivity
- 105.51
- Rings
- 3
- Aromatic rings
- 1
- Fraction Csp³
- 0.64
- Formal charge
- 0
Calculated properties
QED0.157
NPScore0.164261948
SAScore7.989217222