Glycoside
GD142536
Name:
2-[(5-{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2-[4-hydroxy-5-oxo-3-(phosphonooxy)oxolan-2-yl]acetic acidFormula:
C22H30O18N5PSmiles:
Nc1ncnc2c1ncn2C1OC(COC2C(CO)OC(OC(C(=O)O)C3OC(=O)C(O)C3OP(=O)(O)O)C(O)C2O)C(O)C1OAglycone:
Nc1ncnc2c1N=C[N]2.O=C(O)C(O)C1OC(=O)C(O)C1OP(=O)(O)OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OCC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.68 |
| AlogP: | -5.91 | Num_rotatable_bonds: | 11 |
| MolWt: | 683.47 | Num_heavy_atoms: | 46 |
| TPSA: | 358.28 | 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 |
AD57355
Formula: C6H9O10P
Smiles:
O=C(O)C(O)C1OC(=O)C(O)C1OP(=O)(O)O| HBA: | 10 | RingCount: | 1 |
| HBD: | 5 | FractionCSP3: | 0.67 |
| AlogP: | -2.8 | Num_rotatable_bonds: | 4 |
| MolWt: | 272.1 | Num_heavy_atoms: | 17 |
| TPSA: | 170.82 | NumAromaticRings: | 0 |
