Glycoside
GD038451
Name:
[(2r,3r,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-bis(phosphonooxy)tetrahydrofuran-2-yl]methyl (3r)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphateFormula:
C21H37O19N7P4SSmiles:
CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSAglycone:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCS.Nc1ncnc2c1N=C[N]2.O=P(O)(O)O.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 3 |
| HBD: | 11 | FractionCSP3: | 0.67 |
| AlogP: | -1.55 | Num_rotatable_bonds: | 20 |
| MolWt: | 847.52 | Num_heavy_atoms: | 52 |
| TPSA: | 393.09 | NumAromaticRings: | 2 |
Unique Aglycone
AD00019
Formula: H3O4P
Smiles:
O=P(O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.93 | Num_rotatable_bonds: | 0 |
| MolWt: | 97.99 | Num_heavy_atoms: | 5 |
| TPSA: | 77.76 | NumAromaticRings: | 0 |
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 |
AD03768
Formula: C12H26O10N2P2S
Smiles:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCS| HBA: | 12 | RingCount: | 0 |
| HBD: | 5 | FractionCSP3: | 0.83 |
| AlogP: | -0.19 | Num_rotatable_bonds: | 13 |
| MolWt: | 452.36 | Num_heavy_atoms: | 27 |
| TPSA: | 180.72 | NumAromaticRings: | 0 |
