Glycoside
GD026695
Name:
NoneFormula:
C38H46O25N14FP4S4ISmiles:
Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(O)(O)=S)[C@@H](OP(O)(=S)OC[C@@H]2O[C@H](n3cc(F)c(=O)[nH]c3=O)[C@@H](O)[C@@H]2OP(O)(=S)OC[C@@H]2O[C@H](n3cc(I)c(=O)[nH]c3=O)[C@@H](O)[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@H]2O)[C@@H]1OAglycone:
COP(O)(O)=S.COP(O)(O)=S.COP(O)(O)=S.COP(O)(O)=S.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2.O=c1[nH]cc(F)c(=O)[nH]1.O=c1[nH]cc(I)c(=O)[nH]1Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 39 | RingCount: | 10 |
| HBD: | 16 | FractionCSP3: | 0.53 |
| AlogP: | -4.85 | Num_rotatable_bonds: | 22 |
| MolWt: | 1496.93 | Num_heavy_atoms: | 87 |
| TPSA: | 552.79 | NumAromaticRings: | 6 |
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 |
AD00206
Formula: CH5O3PS
Smiles:
COP(O)(O)=S| HBA: | 3 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | -0.16 | Num_rotatable_bonds: | 1 |
| MolWt: | 128.09 | Num_heavy_atoms: | 6 |
| TPSA: | 49.69 | NumAromaticRings: | 0 |
AD00569
Formula: C4H3O2N2I
Smiles:
O=c1[nH]cc(I)c(=O)[nH]1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.33 | Num_rotatable_bonds: | 0 |
| MolWt: | 237.98 | Num_heavy_atoms: | 9 |
| TPSA: | 65.72 | NumAromaticRings: | 1 |
AD01634
Formula: C4H3O2N2F
Smiles:
O=c1[nH]cc(F)c(=O)[nH]1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.8 | Num_rotatable_bonds: | 0 |
| MolWt: | 130.08 | Num_heavy_atoms: | 9 |
| TPSA: | 65.72 | NumAromaticRings: | 1 |
