Glycoside
GD039584
Name:
2-amino-9-[(2r,3r,4s,5r)-5-({[(r)-{[(s)-{[(r)-({(2r,3r,4r,5r)-5-[6-(dimethylamino)-9h-purin-9-yl]-3-hydroxy-4-methoxytetrahydrofuran-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]-7-methyl-6-oxo-6,9-dihydro-1h-purin-7-iumFormula:
C24H36O17N10P3Smiles:
CO[C@H]1[C@@H](n2cnc3c(N(C)C)ncnc32)O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](n3c[n+](C)c4c(=O)[nH]c(N)nc43)[C@@H](O)[C@H]2O)[C@H]1OAglycone:
CN(C)c1ncnc2c1N=C[N]2.COP(=O)(O)OP(=O)(O)OP(=O)(O)OC.C[N+]1=C[N]c2nc(N)[nH]c(=O)c21Sugarmoiety:
COC1C(O)OC(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.58 |
| AlogP: | -2.7 | Num_rotatable_bonds: | 14 |
| MolWt: | 829.53 | Num_heavy_atoms: | 54 |
| TPSA: | 364.62 | NumAromaticRings: | 4 |
Unique Aglycone
AD00626
Formula: C7H8N5
Smiles:
CN(C)c1ncnc2c1N=C[N]2| HBA: | 5 | RingCount: | 2 |
| HBD: | 0 | FractionCSP3: | 0.29 |
| AlogP: | 0.45 | Num_rotatable_bonds: | 1 |
| MolWt: | 162.18 | Num_heavy_atoms: | 12 |
| TPSA: | 55.48 | NumAromaticRings: | 1 |
AD02176
Formula: C6H7ON5
Smiles:
C[N+]1=C[N]c2nc(N)[nH]c(=O)c21| HBA: | 6 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.17 |
| AlogP: | -1.1 | Num_rotatable_bonds: | 0 |
| MolWt: | 165.16 | Num_heavy_atoms: | 12 |
| TPSA: | 88.88 | NumAromaticRings: | 1 |
AD02306
Formula: C2H9O10P3
Smiles:
COP(=O)(O)OP(=O)(O)OP(=O)(O)OC| HBA: | 10 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 1.0 |
| AlogP: | 0.61 | Num_rotatable_bonds: | 6 |
| MolWt: | 286.01 | Num_heavy_atoms: | 15 |
| TPSA: | 148.82 | NumAromaticRings: | 0 |
