T8T
- Molecular formula
- C10 H16 N5 O12 P3 S
- Molecular weight (g/mol)
- 523.25
- Classification
- NATURAL_PRODUCT
Related PDB structures · 3
Names & identifiers
- IUPAC name
- 2'-deoxyguanosine-5'-O-(1-thiotriphosphate)
- SMILES
- c1nc2c(n1C3CC(C(O3)COP(=O)(OP(=O)(O)OP(=O)(O)O)S)O)NC(=NC2=O)N
- Isomeric SMILES
- c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(OP(=O)(O)OP(=O)(O)O)S)O)NC(=NC2=O)N
- InChI
- InChI=1S/C10H16N5O12P3S/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(25-6)2-24-30(23,31)27-29(21,22)26-28(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,31)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+,30+/m0/s1
- InChIKey
- IOCRYHATDKHWPM-KUFCIHQDSA-N
Chemical & physical properties
- HBA
- 13
- HBD
- 7
- TPSA (Ų)
- 258.64
- cLogP
- -0.37
- Chiral atoms
- 4
- Molar refractivity
- 103.68
- Rings
- 3
- Aromatic rings
- 2
- Fraction Csp³
- 0.5
- Formal charge
- 0
Calculated properties
QED0.172
NPScore0.132205826
SAScore7.256454402