Glycoside
GD039127
Name:
[(2r,3s,4r,5r)-5-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2r,3s,4s,5s,6r)-3,4-dihydroxy-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-6-methyltetrahydro-2h-pyran-2-yl dihydrogen diphosphateFormula:
C24H36O19N7P3Smiles:
Cc1ncc(COP(=O)(O)O)c(CN[C@H]2[C@H](O)[C@H](O)[C@H](O[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)O[C@@H]2C)c1OAglycone:
COP(=O)(O)OP(=O)(O)O.Cc1ncc(COP(=O)(O)O)c(CN)c1O.Nc1nc2c(c(=O)[nH]1)N=C[N]2Sugarmoiety:
CC1OOC(O)C(O)C1O.OCC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 5 |
| HBD: | 13 | FractionCSP3: | 0.58 |
| AlogP: | -2.79 | Num_rotatable_bonds: | 14 |
| MolWt: | 819.5 | Num_heavy_atoms: | 53 |
| TPSA: | 403.17 | NumAromaticRings: | 3 |
Unique Aglycone
AD00207
Formula: C5H4ON5
Smiles:
Nc1nc2c(c(=O)[nH]1)N=C[N]2| HBA: | 6 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.74 | Num_rotatable_bonds: | 0 |
| MolWt: | 150.12 | Num_heavy_atoms: | 11 |
| TPSA: | 98.23 | NumAromaticRings: | 1 |
AD00305
Formula: CH6O7P2
Smiles:
COP(=O)(O)OP(=O)(O)O| HBA: | 7 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 1.0 |
| AlogP: | -0.16 | Num_rotatable_bonds: | 3 |
| MolWt: | 192.0 | Num_heavy_atoms: | 10 |
| TPSA: | 113.29 | NumAromaticRings: | 0 |
AD23744
Formula: C8H13O5N2P
Smiles:
Cc1ncc(COP(=O)(O)O)c(CN)c1O| HBA: | 7 | RingCount: | 1 |
| HBD: | 5 | FractionCSP3: | 0.38 |
| AlogP: | 0.16 | Num_rotatable_bonds: | 4 |
| MolWt: | 248.17 | Num_heavy_atoms: | 16 |
| TPSA: | 125.9 | NumAromaticRings: | 1 |
