Glycoside
GD040500
Name:
p1-(5'-adenosyl)p5-(5'-(3'azido-3'-deoxythymidyl))pentaphosphateFormula:
C20H24O22N10P5Smiles:
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)O2)c(=O)[nH]c1=OAglycone:
COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-].Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 32 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.55 |
| AlogP: | -3.71 | Num_rotatable_bonds: | 17 |
| MolWt: | 911.33 | Num_heavy_atoms: | 57 |
| TPSA: | 488.19 | NumAromaticRings: | 3 |
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 |
AD24794
Formula: C11H15O19N5P5
Smiles:
COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-]| HBA: | 24 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.64 |
| AlogP: | -2.12 | Num_rotatable_bonds: | 14 |
| MolWt: | 676.13 | Num_heavy_atoms: | 40 |
| TPSA: | 368.88 | NumAromaticRings: | 1 |
