Glycoside
GD038277
Name:
(2r)-3-[[(4s)-3-aminocarbonyl-1-[(2r,3r,4s,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-4h-pyridin-4-yl]sulfanyl]-2-azanyl-propanoic acidFormula:
C24H34O16N8P2SSmiles:
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](O)[C@H]3O)[C@@H](O)[C@H]2O)C=C[C@H]1SC[C@@H](N)C(=O)OAglycone:
COP(=O)(O)OP(=O)(O)OC.NC(=O)C1=CNC=CC1SCC(N)C(=O)O.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 5 |
| HBD: | 13 | FractionCSP3: | 0.54 |
| AlogP: | -3.56 | Num_rotatable_bonds: | 15 |
| MolWt: | 784.59 | Num_heavy_atoms: | 51 |
| TPSA: | 380.94 | NumAromaticRings: | 2 |
Unique Aglycone
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 |
AD23943
Formula: C9H13O3N3S
Smiles:
NC(=O)C1=CNC=CC1SCC(N)C(=O)O| HBA: | 6 | RingCount: | 1 |
| HBD: | 6 | FractionCSP3: | 0.33 |
| AlogP: | -1.01 | Num_rotatable_bonds: | 5 |
| MolWt: | 243.29 | Num_heavy_atoms: | 16 |
| TPSA: | 118.44 | NumAromaticRings: | 0 |
