Glycoside
GD117256
Name:
[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acidFormula:
C18H28O15N6P2Smiles:
CC(O)=NC1C(OP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)OC(CO)C(O)C1OAglycone:
COP(=O)(O)OP(=O)(O)O.Nc1ncnc2c1N=C[N]2Sugarmoiety:
CC(O)=NC1OOC(CO)C(O)C1O.OCC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 4 |
| HBD: | 10 | FractionCSP3: | 0.67 |
| AlogP: | -2.94 | Num_rotatable_bonds: | 10 |
| MolWt: | 630.4 | Num_heavy_atoms: | 41 |
| TPSA: | 324.11 | NumAromaticRings: | 2 |
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 |
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 |
