Glycoside
GD038063
Name:
[[(2r,3s,4r,5r)-5-(5-aminocarbonyl-3,4-dihydro-2h-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2r,3r,4r,5r)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphateFormula:
C21H32O17N7P3Smiles:
NC(=O)C1=CN([C@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](OP(=O)(O)O)[C@H]3O)[C@@H](O)[C@H]2O)CCC1Aglycone:
COP(=O)(O)OP(=O)(O)OC.NC(=O)C1=CNCCC1.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.62 |
| AlogP: | -2.69 | Num_rotatable_bonds: | 13 |
| MolWt: | 747.44 | Num_heavy_atoms: | 48 |
| TPSA: | 364.15 | 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 |
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 |
AD16508
Formula: C6H10ON2
Smiles:
NC(=O)C1=CNCCC1| HBA: | 3 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.5 |
| AlogP: | -0.26 | Num_rotatable_bonds: | 1 |
| MolWt: | 126.16 | Num_heavy_atoms: | 9 |
| TPSA: | 55.12 | NumAromaticRings: | 0 |
