Glycoside
GD040320
Name:
6-(2,2-diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(ethylcarbamoyl)-3,4-dihydroxy-oxolan-2-yl]-n-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamideFormula:
C40H47O6N11Smiles:
CCNC(=O)[C@H]1O[C@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NC4CCN(c5ccccn5)CC4)nc32)[C@H](O)[C@@H]1OAglycone:
CCNC=O.O=C(NCCNC(=O)c1nc2c(c(NCC(c3ccccc3)c3ccccc3)n1)N=C[N]2)NC1CCN(c2ccccn2)CC1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.38 |
| AlogP: | 1.92 | Num_rotatable_bonds: | 14 |
| MolWt: | 777.89 | Num_heavy_atoms: | 57 |
| TPSA: | 220.78 | NumAromaticRings: | 5 |
Unique Aglycone
AD00170
Formula: C3H7ON
Smiles:
CCNC=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.67 |
| AlogP: | -0.25 | Num_rotatable_bonds: | 2 |
| MolWt: | 73.09 | Num_heavy_atoms: | 5 |
| TPSA: | 29.1 | NumAromaticRings: | 0 |
AD13934
Formula: C33H35O2N10
Smiles:
O=C(NCCNC(=O)c1nc2c(c(NCC(c3ccccc3)c3ccccc3)n1)N=C[N]2)NC1CCN(c2ccccn2)CC1| HBA: | 12 | RingCount: | 6 |
| HBD: | 4 | FractionCSP3: | 0.27 |
| AlogP: | 3.72 | Num_rotatable_bonds: | 11 |
| MolWt: | 603.71 | Num_heavy_atoms: | 45 |
| TPSA: | 150.63 | NumAromaticRings: | 4 |
