Glycoside
GD146160
Name:
TpnFormula:
C21H31O17N7P3Smiles:
NC(=O)C1=CC=CN(C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c([NH3+])ncnc54)C(OP(=O)(O)O)C3O)C(O)C2O)C1Aglycone:
COP(=O)(O)OP(=O)(O)OC.NC(=O)C1=CC=CNC1.O=P(O)(O)O.[NH3+]c1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 5 |
| HBD: | 12 | FractionCSP3: | 0.52 |
| AlogP: | -3.63 | Num_rotatable_bonds: | 13 |
| MolWt: | 746.43 | Num_heavy_atoms: | 48 |
| TPSA: | 365.77 | NumAromaticRings: | 2 |
Unique Aglycone
AD00019
Formula: H3O4P
Smiles:
O=P(O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.93 | Num_rotatable_bonds: | 0 |
| MolWt: | 97.99 | Num_heavy_atoms: | 5 |
| TPSA: | 77.76 | NumAromaticRings: | 0 |
AD00050
Formula: C2H8O7P2
Smiles:
COP(=O)(O)OP(=O)(O)OC| HBA: | 7 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | 0.5 | Num_rotatable_bonds: | 4 |
| MolWt: | 206.03 | Num_heavy_atoms: | 11 |
| TPSA: | 102.29 | NumAromaticRings: | 0 |
AD24983
Formula: C6H8ON2
Smiles:
NC(=O)C1=CC=CNC1| HBA: | 3 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.17 |
| AlogP: | -0.49 | Num_rotatable_bonds: | 1 |
| MolWt: | 124.14 | Num_heavy_atoms: | 9 |
| TPSA: | 55.12 | NumAromaticRings: | 0 |
AD48506
Formula: C5H5N5
Smiles:
[NH3+]c1ncnc2c1N=C[N]2| HBA: | 5 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.74 | Num_rotatable_bonds: | 0 |
| MolWt: | 135.13 | Num_heavy_atoms: | 10 |
| TPSA: | 79.88 | NumAromaticRings: | 1 |
