Glycoside
GD039377
Name:
5'-{[2-({n-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)carbonyl]glycyl}amino)ethyl]sulfonyl}-5'-deoxyadenosineFormula:
C23H30O8N12SSmiles:
CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCC(=O)NCCS(=O)(=O)C[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OAglycone:
CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCC(=O)NCCS(C)(=O)=O.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 5 |
| HBD: | 10 | FractionCSP3: | 0.48 |
| AlogP: | -3.68 | Num_rotatable_bonds: | 9 |
| MolWt: | 634.64 | Num_heavy_atoms: | 44 |
| TPSA: | 307.81 | NumAromaticRings: | 3 |
Unique Aglycone
AD00058
Formula: C5H4N5
Smiles:
Nc1ncnc2c1N=C[N]2| HBA: | 5 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.03 | Num_rotatable_bonds: | 0 |
| MolWt: | 134.12 | Num_heavy_atoms: | 10 |
| TPSA: | 78.26 | NumAromaticRings: | 1 |
AD07513
Formula: C14H21O5N7S
Smiles:
CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCC(=O)NCCS(C)(=O)=O| HBA: | 12 | RingCount: | 2 |
| HBD: | 6 | FractionCSP3: | 0.5 |
| AlogP: | -2.09 | Num_rotatable_bonds: | 6 |
| MolWt: | 399.43 | Num_heavy_atoms: | 27 |
| TPSA: | 188.5 | NumAromaticRings: | 1 |
