Glycoside
GD009783
Name:
NoneFormula:
C25H33O14N11P2Smiles:
CO[C@@H]1[C@H](OP(=O)(NCCn2ccnc2)OC[C@@H]2O[C@H](n3ccc(N)nc3=O)[C@H](O)[C@H]2O)[C@H](COP(=O)([O-])[O-])O[C@H]1n1cnc2c(=O)[nH]c(N)nc21Aglycone:
COP(=O)(O)NCCn1ccnc1.COP(=O)([O-])[O-].Nc1cc[nH]c(=O)n1.Nc1nc2c(c(=O)[nH]1)N=C[N]2Sugarmoiety:
COC1OC(O)OC1O.OCC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 6 |
| HBD: | 8 | FractionCSP3: | 0.52 |
| AlogP: | -4.09 | Num_rotatable_bonds: | 15 |
| MolWt: | 773.55 | Num_heavy_atoms: | 52 |
| TPSA: | 356.45 | NumAromaticRings: | 4 |
Unique Aglycone
AD00115
Formula: C4H5ON3
Smiles:
Nc1cc[nH]c(=O)n1| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 111.1 | Num_heavy_atoms: | 8 |
| TPSA: | 71.77 | NumAromaticRings: | 1 |
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 |
AD01339
Formula: CH3O4P
Smiles:
COP(=O)([O-])[O-]| HBA: | 4 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 1.0 |
| AlogP: | -1.54 | Num_rotatable_bonds: | 1 |
| MolWt: | 110.0 | Num_heavy_atoms: | 6 |
| TPSA: | 72.42 | NumAromaticRings: | 0 |
AD07644
Formula: C6H12O3N3P
Smiles:
COP(=O)(O)NCCn1ccnc1| HBA: | 6 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.5 |
| AlogP: | 0.22 | Num_rotatable_bonds: | 5 |
| MolWt: | 205.15 | Num_heavy_atoms: | 13 |
| TPSA: | 76.38 | NumAromaticRings: | 1 |
