Glycoside
GD013309
Name:
NoneFormula:
C21H29O17N10P3SSmiles:
C[n+]1cn([C@@H]2O[C@H](COP(=O)(S)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]2O)c2nc(N)[nH]c(=O)c21Aglycone:
COP(=O)([O-])OP(=O)(O)OP(=O)(S)OC.C[N+]1=C[N]c2nc(N)[nH]c(=O)c21.Nc1nc2c(c(=O)[nH]1)N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 6 |
| HBD: | 11 | FractionCSP3: | 0.52 |
| AlogP: | -4.24 | Num_rotatable_bonds: | 12 |
| MolWt: | 818.5 | Num_heavy_atoms: | 52 |
| TPSA: | 400.97 | 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 |
AD02176
Formula: C6H7ON5
Smiles:
C[N+]1=C[N]c2nc(N)[nH]c(=O)c21| HBA: | 6 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.17 |
| AlogP: | -1.1 | Num_rotatable_bonds: | 0 |
| MolWt: | 165.16 | Num_heavy_atoms: | 12 |
| TPSA: | 88.88 | NumAromaticRings: | 1 |
AD09950
Formula: C2H8O9P3S
Smiles:
COP(=O)([O-])OP(=O)(O)OP(=O)(S)OC| HBA: | 9 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | 0.92 | Num_rotatable_bonds: | 6 |
| MolWt: | 301.07 | Num_heavy_atoms: | 15 |
| TPSA: | 131.42 | NumAromaticRings: | 0 |
