Glycoside
GD013203
Name:
NoneFormula:
C36H46O17N8P2Smiles:
C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC[C@@]2(O)c1cn(C[C@@H]2O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@@H]3O[C@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)nn1Aglycone:
COP(=O)([O-])OP(=O)([O-])O.Cn1cc(C2(O)CCC3C4CCc5cc(O)ccc5C4CCC32C)nn1.Nc1nc2c(c(=O)[nH]1)N=C[N]2Sugarmoiety:
OC1OOC(O)C(O)C1O.OCC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 9 |
| HBD: | 10 | FractionCSP3: | 0.64 |
| AlogP: | -2.14 | Num_rotatable_bonds: | 11 |
| MolWt: | 924.75 | Num_heavy_atoms: | 63 |
| TPSA: | 388.32 | NumAromaticRings: | 4 |
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 |
AD00984
Formula: CH4O7P2
Smiles:
COP(=O)([O-])OP(=O)([O-])O| HBA: | 7 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | -1.42 | Num_rotatable_bonds: | 3 |
| MolWt: | 189.98 | Num_heavy_atoms: | 10 |
| TPSA: | 118.95 | NumAromaticRings: | 0 |
AD03409
Formula: C21H27O2N3
Smiles:
Cn1cc(C2(O)CCC3C4CCc5cc(O)ccc5C4CCC32C)nn1| HBA: | 5 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.62 |
| AlogP: | 3.26 | Num_rotatable_bonds: | 1 |
| MolWt: | 353.47 | Num_heavy_atoms: | 26 |
| TPSA: | 71.17 | NumAromaticRings: | 2 |
