Glycoside
GD123085
Name:
[(2-{[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy]methyl}-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxyoxolan-3-yl)oxy]phosphonic acidFormula:
C19H25O15N7P2Smiles:
Nc1ncnc2c1ncn2C1OC(CO)C(OP(=O)(O)OCC2OC(n3ccc(O)nc3=O)C(O)C2OP(=O)(O)O)C1OAglycone:
COP(=O)(O)O.Nc1ncnc2c1N=C[N]2.O=P(O)(O)O.O=c1nc(O)cc[nH]1Sugarmoiety:
OCC1OC(O)C(O)C1O.OCC1OC(O)C(O)O1Other Identifiers
Properties
| HBA: | 22 | RingCount: | 5 |
| HBD: | 9 | FractionCSP3: | 0.53 |
| AlogP: | -3.14 | Num_rotatable_bonds: | 10 |
| MolWt: | 653.39 | Num_heavy_atoms: | 43 |
| TPSA: | 326.41 | NumAromaticRings: | 3 |
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 |
AD00079
Formula: CH5O4P
Smiles:
COP(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | -0.27 | Num_rotatable_bonds: | 1 |
| MolWt: | 112.02 | Num_heavy_atoms: | 6 |
| TPSA: | 66.76 | NumAromaticRings: | 0 |
AD15478
Formula: C4H4O2N2
Smiles:
O=c1nc(O)cc[nH]1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.52 | Num_rotatable_bonds: | 0 |
| MolWt: | 112.09 | Num_heavy_atoms: | 8 |
| TPSA: | 65.98 | NumAromaticRings: | 1 |
