Glycoside
GD039376
Name:
5'-s-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)carbonyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosineFormula:
C26H36O5N12SSmiles:
CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCCN1CCC(SC[C@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1Aglycone:
CSC1CCN(CCNC(=O)C2=Nc3c(nc(N)[nH]c3=O)NC2(C)C)CC1.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.58 |
| AlogP: | -1.02 | Num_rotatable_bonds: | 8 |
| MolWt: | 628.72 | Num_heavy_atoms: | 44 |
| TPSA: | 247.81 | 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 |
AD15068
Formula: C17H27O2N7S
Smiles:
CSC1CCN(CCNC(=O)C2=Nc3c(nc(N)[nH]c3=O)NC2(C)C)CC1| HBA: | 9 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.65 |
| AlogP: | 0.57 | Num_rotatable_bonds: | 5 |
| MolWt: | 393.52 | Num_heavy_atoms: | 27 |
| TPSA: | 128.5 | NumAromaticRings: | 1 |
