Glycoside
GD039273
Name:
5'-s-[(2r,4r)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]-5'-thioadenosineFormula:
C27H36O7N12SSmiles:
CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCCN1CC[C@@H](SC[C@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)C[C@H]1C(=O)OAglycone:
CSC1CCN(CCNC(=O)C2=Nc3c(nc(N)[nH]c3=O)NC2(C)C)C(C(=O)O)C1.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 6 |
| HBD: | 10 | FractionCSP3: | 0.56 |
| AlogP: | -1.56 | Num_rotatable_bonds: | 9 |
| MolWt: | 672.73 | Num_heavy_atoms: | 47 |
| TPSA: | 285.11 | 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 |
AD19823
Formula: C18H27O4N7S
Smiles:
CSC1CCN(CCNC(=O)C2=Nc3c(nc(N)[nH]c3=O)NC2(C)C)C(C(=O)O)C1| HBA: | 11 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.61 |
| AlogP: | 0.03 | Num_rotatable_bonds: | 6 |
| MolWt: | 437.53 | Num_heavy_atoms: | 30 |
| TPSA: | 165.8 | NumAromaticRings: | 1 |
