Glycoside
GD038991
Name:
5'-o-[(s)-({5-[(2r,3as,4s,6ar)-2-hydroxyhexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanoyl}oxy){[(s)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]adenosineFormula:
C20H32O15N7P3SSmiles:
Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)(OC(=O)CCCCC2SC[C@@H]3N[C@@H](O)NC23)OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1OAglycone:
COP(=O)(OC(=O)CCCCC1SCC2NC(O)NC21)OP(=O)(O)OP(=O)(O)O.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 5 |
| HBD: | 10 | FractionCSP3: | 0.7 |
| AlogP: | -1.2 | Num_rotatable_bonds: | 14 |
| MolWt: | 735.5 | Num_heavy_atoms: | 46 |
| TPSA: | 329.49 | NumAromaticRings: | 2 |
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 |
AD24224
Formula: C11H23O12N2P3S
Smiles:
COP(=O)(OC(=O)CCCCC1SCC2NC(O)NC21)OP(=O)(O)OP(=O)(O)O| HBA: | 14 | RingCount: | 2 |
| HBD: | 6 | FractionCSP3: | 0.91 |
| AlogP: | 0.39 | Num_rotatable_bonds: | 11 |
| MolWt: | 500.3 | Num_heavy_atoms: | 29 |
| TPSA: | 210.18 | NumAromaticRings: | 0 |
